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# X-ray Destruction of Dust Along the Line of Sight to 𝛾-ray Bursts

## 1 Introduction

Afterglows currently afford the best available diagnostics of $`\gamma `$-ray burst environments. Although so far only afterglows from long, soft bursts – a subclass containing about two-thirds of GRBs (Kouveliotou et al. 1993) – have been localized, these localizations have resulted in redshift measurements of the bursts (e.g., Metzger et al. 1997), as well as (subarcsecond) burst positions, and identification and studies of the host galaxies (Hogg & Fruchter 1998; Mao & Mo 1998; Fruchter et al. 1999; Bloom et al. 1999). One of the most revealing results from afterglow studies is a range of observations possibly suggesting that $`\gamma `$-ray bursts are associated with massive star formation and the associated regions of dense interstellar gas:

(1) Host galaxies of $`\gamma `$-ray bursts show systematically blue broadband colors (Fruchter et al. 1999).

(2) A number of host galaxies show unusually strong \[O II\] emission (Bloom et al. 1998, Djorgovski et al. 1998, Vreeswijk et al. 2000).

(3) The wide range of optical to $`\gamma `$-ray flux ratios may be explained if there is substantial extinction along the line of sight to some bursts. The best documented case here is GRB 970828 (Groot et al. 1997), for which an extreme $`\gamma `$-ray to optical ratio was combined with evidence of soft X-ray absorption, suggesting a large column density of ISM at a substantial redshift.

4) Features in the light curves and color evolution of GRBs 980326 and 970228 have been interpreted at least by some (Bloom et al. 1999, Galama et al. 2000) as evidence for associated supernovae, again suggesting a link between GRBs and the deaths of stars sufficiently massive to remain near their natal star forming regions throughout their lives.

(5) The peculiar spectral energy distribution of the GRB 980329 afterglow (Fruchter 1999, Reichart et al 1999) may be due to absorption bands of excited molecular hydrogen in the vicinity of the burster (Draine 1999). This would require a considerable column density of molecular hydrogen ($`10^{18}\mathrm{cm}^2`$) in the neighborhood of the burster.

6) Although the measured extinction of the optical transient associated with GRB 980703 is not particularly high ($`A_V=1.5\pm 0.11`$ mag), the low-energy X-ray spectrum of the afterglow is best fit by $`N_\mathrm{H}=3.6_{1.3}^{+2.2}\times 10^{22}`$ cm-3, suggesting that the burst may nonetheless have occurred in a molecular cloud (Vreeswijk et al. 1999). Other bursts may be similar to GRB 980703 in this regard (Galama & Wijers 2000).

All of these lines of evidence, then, point to a possible association of at least the long duration, soft spectrum bursts with the dense ISM, and hence with potentially high dust column densities. If large dust column densities are common, then a large fraction of afterglows could be obscured at optical through soft X-ray wavelengths. However, many afterglows– a majority of those observed at optical wavelengths– are in fact relatively blue in their optical colors.

The association of GRBs with star formation may be best reconciled with observed blue colors if GRBs destroy much of the dust along the line of sight to the burst. GRBs are extremely energetic events at all wavelengths, making many dust destruction mechanisms possible. Waxman and Draine (2000) were the first to explore some of these mechanisms in detail. They examined particularly the evaporation of dust grains through direct heating by UV radiation, and (more briefly) destruction through photoelectric grain charging. Using a reverse shock model, they scaled the prompt UV/optical emission of GRBs from the single detection of prompt optical emission to date (GRB 990123; Akerlof et al 1999), which now appears to have been exceptional in its optical and ultraviolet emission (e.g., Williams et al 1999, Akerlof et al. 2000).

In the present paper, we examine grain evaporation through heating by X-rays, which can dominate over the heating by UV photons, and also give a more detailed treatment of grain shattering by photoelectric charging. Our closer examination of the electrostatic grain shattering mechanism leads to a significant increase in its relative importance. Our results imply that the amount of dust destroyed by X-rays associated with GRBs may considerably exceed that destroyed by the prompt UV pulse alone.

Although there is a great degree of uncertainty regarding possible collimation and beaming of $`\gamma `$-ray bursts, our results are very nearly independent of these questions. Only the X-rays radiated along our line of sight and the dust grains lying along that same line of sight are relevant to the issues we pursue. So long as the photons in the optical/UV afterglow travel within the cone filled by the X-ray beam, it does not matter how large those solid angles are.

## 2 Phenomenology of X-ray and Optical Emission Associated with $`\gamma `$-ray Bursts

When considering destruction of dust, we are primarily concerned with the spectral window from the X-ray through the optical, where the cross section for photons to interact with dust grains is largest. Dust grains can absorb optical and ultraviolet photons through a variety of continuous opacity mechanisms; X-rays are primarily absorbed by K-shell ionization of medium-Z elements such as C, Si, O, etc. The X-rays with which we are primarily concerned are therefore those whose rest-frame energies lie in the band from 0.3 to $`10`$ keV, a stretch defined by the C K-edge at the low-energy end and the Fe K-edge (plus a small energy margin; see below) at the high-energy end.

In the case of the long (1 – 100 s) duration bursts, the X-ray emission is now known to be broken into two parts: a short (1 – 100 s) pulse, largely coinciding with the $`\gamma `$-ray burst itself; and a longer, smooth decline, known as the afterglow. The short duration bursts ($`<1`$s) have been inaccessible to BeppoSax, and their afterglow properties, if any, are at present unknown.

During the burst proper, the X-ray flux in the 0.3 to 10 keV band is strong and hard, with an energy spectral index $`\alpha `$ (flux per unit energy $`ϵ^\alpha `$ for photon energy $`ϵ`$) typically between -1 and 1 (Band et al. 1993, Frontera et al. 2000). During the peak of the burst, this hard spectrum can continue up to or above 100 keV before it breaks. However, as the burst progresses, the break drops to lower energies and the X-ray spectrum softens, leading to a temporary increase in the 0.3 – 10 keV band (Frontera et al. 1999). As the burst fades, a prolonged afterglow phase begins.

Although the physics which produces the rapid, variable $`\gamma `$-ray and X-ray burst is not particularily well understood, there is good evidence that the afterglow is produced by synchrotron emission from electrons accelerated in the external shock between GRB ejecta and an ambient medium as predicted by Paczyński & Rhoads (1993), Katz (1994) and Meszaros & Rees (1997). This class of model leads to a broken power law spectrum whose break frequencies evolve as power-laws in time (Sari, Piran, & Narayan 1998), and has been reasonably successful at describing the observations.

Most afterglows are well fit by power law slopes $`p2.3`$ for the injected electron energy spectrum in the expanding fireball’s external shock. The highest energy spectral break in the afterglow spectrum is usually the cooling break. At frequencies above the cooling break, the temporal decay of afterglow emission goes as $`t^{1/23p/4}`$, while at lower frequencies, it follows a shallower decay of $`t^{3/43p/4}`$. For observed afterglows, the cooling break passes through the X-ray band very early (observed $`t1`$ day), but its passage through the optical band can occur anywhere from $`t1`$ day to $`t2`$ days (Galama et al 1999). This means that the X-ray afterglow often fades faster than the optical afterglow.

As we will show below, both the X-ray flux and fluence are important in dust destruction by GRBs. The peak X-ray flux occurs during the GRB itself, with characteristic values $`10^7`$ erg cm-2 s-1 for bursts detected by BeppoSAX. The relative contributions of the afterglow and the GRB itself to the X-ray fluence are discussed by Frontera et al (2000), who find that each contributes $`10^6`$ erg cm-2 to the X-ray fluence from BeppoSax bursts, although in individual cases the ratio of burst to afterglow X-ray fluence has been anywhere from $`1/3`$ to $`3`$. (Practically, the fluence during the burst is determined by direct integration of the observed light curve during the duration of measurable gamma-ray emission, while the fluence of the afterglow is determined by fitting power law light curves to the observed points on the afterglow light curve. This phenomenological division is relevant for our calculations whether the physical mechanisms responsible for X-ray emission during the GRB and the afterglow differ or not.) The X-ray emission during the GRB is generally consistent with the extrapolation of the X-ray afterglow to early time (Frontera et al 2000). For typical afterglow decay rates, at least half the X-ray afterglow fluence is typically received within $`10\times \mathrm{\Delta }t_{GRB}`$, where $`\mathrm{\Delta }t_{GRB}`$ is the duration of the GRB (see Dal Fiume et al 2000 for further discussion of this point).

Given how rapidly even the afterglow X-ray flux decays, we conclude that any effects on intervening dust due to X-ray irradiation take place within a few minutes of the burst. Thus, any attempts to watch dust destruction in progress will require very fast response.

## 3 Effect of X-rays on Dust

### 3.1 Elementary interactions

The fundamental interaction between X-rays and dust grains is K-shell photoionization of medium-$`Z`$ elements such as O, Si, S, and Mg, and either K-shell or L-shell photoionization of Fe. When K-shell photoionization occurs, a fast electron is created with energy equal to the difference between the absorbed photon energy and the ionization threshold for the relevant shell. Very soon after, the atom relaxes by one of two processes: Auger ionization (which results in a second fast electron with energy slightly less than the initial ionization threshold) or fluorescence. For elements in this range of atomic number, Auger ionization usually dominates.

As these fast electrons travel through the grain, they lose energy by Coulomb scattering other electrons. In some cases the scattered electrons also begin travelling through the grain. However, no electron gets very far unless its initial energy is fairly high. According to Draine & Salpeter (1979), the range of a fast electron (energy $`300`$ eV to $`1`$ MeV) in typical interstellar dust materials is

$$R0.03\rho ^{0.85}E_{\mathrm{keV}}^{1.5}\mu \text{m},$$
(1)
where $`\rho `$ is the density in gm cm-3 and $`E_{\mathrm{keV}}`$ is the initial electron energy in keV. Thus, in grains as large as $`0.1`$ $`\mu m`$, only electrons either more energetic than several keV, or produced very close to the grain surface, can escape (see Dwek & Smith 1996 for a more detailed treatment of the effects of photoionization in dust grains). Below we will discuss a second mechanism that can also inhibit electron loss.

Electron Coulomb scattering also has another effect on the grain. Significant energy transfer to secondary electrons is likely to break chemical bonds, weakening the crystal structure. We will return to the consequences of this fact later.

### 3.2 Heating and sublimation

The immediate result, however, of many X-ray photoionizations is simply the heating of an individual grain at a rate of

$$G3\times 10^3\frac{𝒯_h(x_K,\alpha ,N)}{2+\alpha }\frac{E_{51}\sigma _{19}n_{23}}{D_{100}^2}\frac{a_{0.1}^3}{t_{10}}x_K^{1\alpha }\left[1\left(1+x_{min}/x_K\right)^{(2+\alpha )}\right]\text{ erg s}\text{-1},$$
(2)
where the grain is assumed to be optically thin to the X-rays, as is generally the case. Here $`E_{51}`$ is the total energy radiated in X-rays in the sense of $`4\pi ϵdE_ϵ/d\mathrm{\Omega }`$, evaluated at $`ϵ_o=1`$ keV and scaled to $`10^{51}`$ erg, and $`dE_ϵ/d\mathrm{\Omega }`$ is the energy radiated per unit energy per solid angle. Other symbols are: $`\sigma _{19}`$, the K-shell edge cross section in units of $`10^{19}`$ cm2; $`n_{23}`$, the atomic density in the grain in units of $`10^{23}`$ cm-3; $`x`$, photon energy in keV; $`a_{0.1}`$, the grain size in units of $`0.1`$ $`\mu m`$; $`t_{10}`$, the characteristic time of the X-ray emission scaled to 10 s; $`D_{100}`$, the distance from the $`\gamma `$-ray burst source to the dust in units of 100 pc; $`\alpha `$, the (energy) spectral index, defined in the sense that $`E_ϵϵ^\alpha `$; $`N`$, the H atom column density along the line of sight; $`x_K`$, the energy in keV of the most important K-edge in the grain; and $`x_{min}`$, the minimum energy (in keV) of electrons able to escape from the grain (see more extensive discussion below). In deriving this equation, we have taken $`\sigma x^3`$ for $`x>x_K`$. In practice, as noted before, the low-energy X-ray spectrum of GRBs during the burst varies both between bursts and during individual bursts, with values ranging over the interval $`1\alpha 1`$ (Frontera et al 2000). The factor $`𝒯_h`$ describes the transparency to X-rays of the interstellar medium (ISM) between the burst source and the dust grains, suitably averaged over the X-ray spectrum of the GRB. We will discuss this factor at greater length in §4.1.

It will be convenient to group the combination of fiducial factors $`\sigma _{19}n_{23}E_{51}D_{100}^2`$; we call this quantity the modified fluence, and symbolize it as $`A`$. The combination $`\sigma _{19}n_{23}`$ should be order unity, its exact value depending on the grain composition. For example, if the grains are olivine, whose chemical composition is Mg2 Si O4 (as found in O-rich environments: Waters et al. 1996), $`\sigma _{19}n_{23}2`$ for photons above the Si edge at 1.9 keV. On the other hand, the value of $`\sigma _{19}n_{23}`$ for graphite is $`17`$, with the threshold $`x_K=0.28`$.

Two processes, radiative cooling and sublimation, counterbalance heating. Following Spitzer (1978), we write the rate of radiation cooling per grain as $`4\pi a^2\times \pi Q_aB_\lambda 𝑑\lambda `$, where $`Q_a`$ is the absorption efficiency of the grain and $`B_\lambda `$ is the Planck function. For grains smaller than $`1`$ $`\mu `$m, $`Q_a`$ can be considerably less than unity because the characteristic wavelength of their thermal radiation is rather larger than their size. In the small grain limit ($`2\pi a\lambda `$), $`Q_a8\pi a/\lambda \times \text{Im}[(m^21)/(m^2+2)]`$, with $`m`$ the complex index of refraction of the grain material and Im denoting the imaginary part. In the relevant temperature range (i.e., $`T2000`$ K), for most grain materials $`\text{Im}[(m^21)/(m^2+2)]`$ is almost independent of $`\lambda `$ over the range of wavelengths that dominate the integral ($`\lambda ch/kT`$). Rather than following the usual scaling ($`T^4`$), the cooling rate is then $`T^5`$. Typical values of $`\text{Im}[(m^21)/(m^2+2)]`$ are in the range 0.01 – 0.1; we adopt a fiducial value of 0.065 so that the cooling rate per grain becomes $`3.1\times 10^3a_{0.1}^3T_3^5\varphi \text{ erg s}\text{-1}`$. With this choice, we can estimate values of the material-dependent correction factor $`\varphi `$ by comparing to the cooling rate computed by Waxman & Draine (2000) for the temperature range $`2000KT3000K`$ based on the optical constants of Draine & Lee (1984): $`\varphi 0.3`$ for silicates, $`\varphi 3`$ for graphite, and $`\varphi 1`$ is a representative average value.

Following Waxman & Draine (2000) and Guhathakurta & Draine (1989), we write the sublimation rate as

$$\frac{da}{dt}=n^{1/3}\nu _0\mathrm{exp}\left[H/(kT)\right].$$
(3)
Here the characteristic frequency $`\nu _010^{15}`$ s-1 and binding energy per atom $`H10^{11}\text{erg}`$ depend on the grain material. Estimates for graphite are $`\nu _02\times 10^{14}`$ s-1 and $`H1.1\times 10^{11}\text{erg}`$, while for silicates, represented by Mg2SiO4, $`\nu _02\times 10^{15}`$ s-1 and $`H0.94\times 10^{11}\text{erg}`$ (Waxman & Draine 2000; Guhathakurta & Draine 1989). For the purpose of these estimates (and in the absence of published values for $`H`$ and $`\nu _0`$ pertaining to carbon-rich grains with other structures), we will suppose that the graphite numbers apply to all carbonaceous grains. Clearly, the sublimation rate is very sensitive to the temperature.

Neglecting fluctuations due to absorption of individual energetic photons (these will be most important in very small grains, of course), the grain temperature is determined by the heat balance equation

$`{\displaystyle \frac{d𝒬}{dt}}`$ $`=`$ $`3\times 10^3{\displaystyle \frac{𝒯_hA}{(2+\alpha )t_{10}}}a_{0.1}^3x_K^{1\alpha }\left[1\left(1+x_{min}/x_K\right)^{(2+\alpha )}\right]3.1\times 10^3a_{0.1}^3T_3^5\varphi `$
$`2.7\times 10^{10}a_{0.1}^2n_{23}^{2/3}\nu _{15}H_{11}\mathrm{exp}(72.5H_{11}/T_3)\text{ erg s}\text{-1},`$
where the three terms on the right hand side correspond to X-ray heating, radiative cooling, and sublimation cooling. Here $`𝒬`$ is the total thermal energy in the grain, $`T_3`$ is temperature in units of $`10^3`$ K, $`\nu _{15}`$ is the characteristic frequency $`\nu _0`$ in units of $`10^{15}`$ Hz, and $`H_{11}`$ is the binding energy per atom in units of $`10^{11}`$ erg. The sublimation cooling (following Waxman & Draine 2000) is simply $`H`$ for each atom removed from the grain.

As shown by equation 3.2, radiation and sublimation compete to control the temperature. Although both increase rapidly with increasing temperature, sublimation has by far the more sensitive dependence on temperature in this regime. Consequently, radiation dominates at low temperatures, sublimation at high. Following Waxman & Draine (2000), we find the temperature that divides these two regimes by solving the equation

$$T_{r=s}=\frac{2980H_{11}}{10.041\mathrm{ln}\left\{\frac{a_{0.1}\varphi }{n_{23}^{2/3}\nu _{15}H_{11}}\left[\frac{T_{r=s}}{2980\text{K}}\right]^5\right\}}\text{K}.$$
(5)
Note that we have introduced scaling factors into the logarithm so that when the parameters all attain their fiducial values, $`T_{r=s}=2980`$ K. Because the typical $`T_{r=s}`$ is so high, for most of the volume of interest radiation cooling dominates, as the burst is unable to heat the dust to $`T_{r=s}`$. The equilibrium temperature is then

$$T_{eq}=1000\left[\frac{A𝒯_hx_K^{1\alpha }}{(2+\alpha )\varphi t_{10}}\right]^{1/5}\text{K}.$$
(6)
We have dropped the correction factor involving $`x_{min}`$ from this expression because, except in the case of the very smallest grains, it does not substantially alter the result.

When $`|da/dt|>a/t`$ for grain size $`a`$ and X-ray emission duration $`t`$, the grain is effectively destroyed by sublimation during the burst and its aftermath. If we approximate the X-ray lightcurve by a square wave with this duration, the criterion for whether a grain is completely sublimated is equivalent to a condition on its equilibrium temperature:

$$T_{eq}T_{\mathrm{sub}}=\frac{2360H_{11}}{10.033\mathrm{ln}(a_{0.1}n_{23}^{1/3}\nu _{15}^1t_{10}^1)}\text{K},$$
(7)
where $`T_{\mathrm{sub}}`$ is, of course, the temperature required to sublimate the dust grain during the burst. The critical temperature for sublimation is most sensitive to the binding energy per atom $`H`$, but also depends on grain size, density, and characteristic sublimation rate $`\nu _o`$. Comparing the result of equation 7 to equation 6, we see that the flux ($`A/t_{10}`$) must be rather greater than our fiducial value in order to completely sublimate most grains.

Comparing the expressions for $`T_{r=s}`$ and $`T_{sub}`$, we also see that in most cases the sublimation temperature is reached while cooling is still radiation-dominated. Sublimation cooling dominates radiative cooling at temperatures below $`T_{sub}`$ only when

$$t_{10}1.7\times 10^3\varphi ^1n_{23}^{1/3}H_{11}\left(\frac{T_{\mathrm{sub}}}{2980}\right)^5.$$
(8)
Sublimation cooling is therefore relevant only when the burst is very short: $`0.02`$ s. This time is coincidentally comparable to the thermal equilibration timescale for a grain at these temperatures ($`10^3`$ s). Thus, we do not examine closely the case where the equilibrium grain temperature is set primarily by sublimation cooling because any grain so close to the burst that this regime applies will be destroyed well before the burst ends.

We have so far neglected grain temperature fluctuations, which can matter because the sublimation rate is such a strong function of grain temperature. Such fluctuations may arise both from the rapid substructure that characterizes most GRB light curves and from the discrete nature of the X-ray heating. All grains will be affected by the light curve variations, while only grains with $`a0.01\mu m`$ will be substantially affected by the second mechanism. To account for such variations fully, one could calculate the temperature history of a particular grain for a particular burst using equation 3.2 and so determine the total grain erosion $`𝑑a/𝑑t(T)𝑑t`$. Such a treatment is beyond the scope of this paper. We simply note that for a typical burst, the fluctuations in heating rate will result in more grain erosion than a uniform flux $`A/t_{10}`$ would naïvely produce.

Thus, for typical burst parameters, we find that the conditions under which X-ray heating can vaporize both carbon-rich and silicate grains are fairly similar. In both cases, fluxes somewhat greater than those associated with our fiducial parameter values are required. Coatings of more volatile materials (ices, etc.) can, of course, be removed much more readily.

Waxman & Draine (2000) pointed out that the optical/UV afterglow can also heat the grains strongly enough to evaporate them. Although the peak flux in X-rays is often greater than in the optical/UV, grains absorb a larger fraction of the optical/UV light striking them than of the X-rays. Consequently, which band is the more effective in sublimating grains depends on details. We contrast the two mechanisms in Figure 1 (see discussion at the end of §3.3).

### 3.3 Charging and electrostatic shattering

Although an electron that escapes does not contribute to grain heating, it nonetheless can have a deleterious effect on the dust it leaves behind. As the freed charge exits the grain, it leaves a positive charge, and even if the X-ray flux in the burst proper is too weak to evaporate grains along the line of sight, the build-up of electrostatic stress (Waxman & Draine 2000) from these liberated electrons can pose a lethal peril to the grains.

The rate of charging is simply the rate of photoionizations by photons of high enough energy that the primary ionized electron has a range greater than the size of the grain. The majority of K-shell photoionization events in medium-$`Z`$ elements lead to an immediate second ionization by the Auger mechanism, but we make the conservative approximation that the energies of the Auger electrons are all below the threshold for escape. Assuming that all individual grains are optically thin to X-ray photons, this rate is

$$R_{\mathrm{ion}}2.2\times 10^6\frac{A𝒯_i(x_{min},\alpha ,N)}{3+\alpha }\frac{a_{0.1}^3}{t_{10}}x_K^\alpha \left(1+x_{\mathrm{min}}/x_K\right)^{(3+\alpha )}\text{ s}\text{-1}.$$
(9)
The function $`𝒯_i`$ is almost like $`𝒯_h`$. The only difference is that the rate of charging is proportional to the number of absorbed photons whereas the rate of heating is proportional to the energy of absorbed photons, so the transparency factor $`𝒯_i`$ is weighted according to photon number rather than energy. We defer further discussion of both factors to §4.1.

We emphasize that heating and charging depend on the X-ray irradiation in different ways. The grain temperature depends on the X-ray flux, but the ultimate grain charge depends on the X-ray photon fluence. That is, because each sufficiently energetic photon removes one electron, what matters is the total number of photons in the energy range that, when absorbed in a grain, expel an electron. This energy range is quite restricted. The low-energy end is fixed by the lowest K-edge plus $`x_{min}`$, and as the absorption cross section drops rapidly with energy above threshold, the high-energy end is roughly twice the highest energy K-edge plus $`x_{min}`$. Consequently, grain sublimation depends on the peak X-ray flux, whereas grain charging depends on the integrated number of photons in the appropriate energy range.

Two different mechanisms can control $`x_{min}`$: energy loss in the grain and restraint by the same electrostatic potential that is built up by charging. Energy loss in the grain poses a threshold $`x_{min}4a_{0.1}^{2/3}`$ for a grain with density $`3`$ gm cm-3. This threshold for escape is great enough that in most cases, charging is little affected by intervening absorption. This is because there is a critical energy $`x_c`$ above which the ISM is effectively transparent, and typically $`x_{min}+x_K>x_c`$ (further discussion of this point can be found in §4.1). On the other hand, the electrostatic binding energy of an electron at the grain surface is

$$eV=Z_ge^2/a=1.4\left(\frac{Z_g}{10^5}\right)a_{0.1}^1\text{ keV},$$
(10)
where $`Z_g`$ is the grain charge in electron units and $`e`$ is the electron charge (with a sign convention that $`e=|e|`$). The magnitude of the potential becomes larger than the local loss threshold when

$$Z_g>3\times 10^5a_{0.1}^{5/3}.$$
(11)
Unless the dust is in an environment with extremely high electron density, recombination with ambient electrons is far too slow to compete with burst photoionization. Allowing for the attractive focussing due to the grain potential, the electron-grain cross section is

$$\sigma _{gr,e}=\sigma _{geom}\left(1\frac{2eV}{3kT_e}\right),$$
(12)
where $`\sigma _{geom}`$ is the ordinary geometric cross section of the grain and $`T_e`$ is the electron temperature. When the grain potential is large enough to create an interesting stress, $`|eV|kT_e`$ unless the ambient electrons are extremely hot. Taking $`\sigma _{geom}=\pi a^2`$, we find that the recombination rate is

$$R_{rec}23n_ea_{0.1}T_{e4}^{1/2}\left(\frac{Z_g}{10^5}\right)\text{s}\text{-1}$$
(13)
for electron density $`n_e`$. Comparing this rate to the rate estimated in equation 9, we see that electron recombination is unlikely to be important. Although the UV pulse associated with the burst itself might transform a dense neutral region into a plasma with a high enough electron density for recombination to be competitive, this can only occur much closer to the burst than the critical distance for grain destruction by evaporative heating.

Neither of the mechanisms controlling the energy threshold depends strongly on the grain composition (only the density matters, and all the different plausible compositions have similar density). Consequently, $`R_{ion}`$ increases roughly in proportion to $`(A𝒯_i)x_K^3`$. The positive dependence on $`x_K`$ is due to the greater cross section when the photon energy is closer to the threshold. Although $`\sigma _K`$ is somewhat greater for lower $`Z`$ elements, it does not change enough with $`Z`$ to outweigh the proportionality of $`R_{ion}`$ to $`x_K^3`$. Consequently, higher-$`Z`$ compositions (e.g. silicates) are ionized more rapidly than carbonaceous grains. The contrast is about a factor of 10 in the quantity $`\sigma _{19}n_{23}x_K^3`$, from about 0.37 for pure C to $`3.4`$ for silicates.

The electric stress $`S`$ created by this potential depends on the shape of the grain, as well as on the mobility of charges within the grain. For example, in a perfectly conducting grain all the charge would migrate to the outside. If the grain were spherical, the physical stress would be symmetrically distributed around the grain. However, sharp corners on a good conductor will be loci of particularly large stress. Insulating materials would be likely to have more uniformly distributed stress, for the charge density should simply be proportional to the initial K-shell electron density. Unfortunately, our knowledge of the detailed shape and electrical properties of grains is very shaky, and it is quite likely that grains exist across a wide range of shapes and conductivity (see, e.g., Mathis 1998 for a discussion of the issues involved). Despite these uncertainties, we can at least make an order of magnitude estimate of the stress:

$$SE^2/4\pi (Z_ge)^2/4\pi a^4=1.8\times 10^{10}\left(\frac{Z_g}{10^5}\right)^2a_{0.1}^4\text{ dyne cm}\text{-2}.$$
(14)
To put this in context, it is necessary to estimate the tensile strength of interstellar grains. Much uncertainty also attaches to this number. Grains with unflawed crystal structure could have tensile strengths $`S_{crit}`$ as high as $`10^{11}`$ dyne cm-2 (Draine & Salpeter 1979). On the other hand, impurities, lattice dislocations, and other imperfections could greatly reduce the tensile strength. Some (e.g., Burke & Silk 1974) have suggested a value as low as $`10^9`$ dyne cm-2. If grains are highly porous structures (as suggested by Mathis 1996), the critical stress might be still smaller. For the current problem, the large flux of energetic photons bombarding the grain is likely to damage the grain’s crystalline structure heavily during the course of the burst. Thus, the highest estimates of the breaking stress are probably unrealistic in this context. In the following estimates, we will write the critical stress as $`S_{crit,10}S_{crit}/10^{10}`$ dyne cm-2.

For most grain compositions and for larger grains, $`x_{min}>x_K`$ because, with the exception of Fe, all the elements commonly found in grains have $`x_K<2`$, whereas $`x_{min}4a_{0.1}^{2/3}`$. With that assumption, we find that when internal energy loss is the limiting factor, the final charge of a grain is

$$Z_g\{\begin{array}{cc}1.1\times 10^5A𝒯_ia_{0.1}^{12\alpha /3}\left(\frac{3}{3+\alpha }\right)4^\alpha x_K^3\hfill & \text{(General }\alpha \text{)}\hfill \\ 1.1\times 10^5A𝒯_ia_{0.1}x_K^3\hfill & \alpha =0\hfill \\ 1.9\times 10^4A𝒯_ia_{0.1}^{1/3}x_K^3\hfill & \alpha =1\hfill \end{array},$$
(15)
resulting in a final stress

$$S\{\begin{array}{cc}2.1\times 10^{10}(A𝒯_i)^2a_{0.1}^{24\alpha /3}\left(\frac{3}{3+\alpha }\right)^24^{2\alpha }x_K^6\hfill & \text{(General }\alpha \text{)}\hfill \\ 2.1\times 10^{10}(A𝒯_i)^2a_{0.1}^2x_K^6\hfill & \alpha =0\hfill \\ 6.9\times 10^8(A𝒯_i)^2a_{0.1}^{10/3}x_K^6\hfill & \alpha =1\hfill \end{array}\text{ dyne cm}\text{-2}.$$
(16)
The above equations apply so long as local losses dominate the energy requirement for electrons to escape the grain. On the other hand, if the grain charge becomes sufficiently large, the energy required to escape the grain’s electrostatic potential exceeds the local losses. Combining earlier results, we find that the potential dominates if

$$A𝒯_i2.8a_{0.1}^{2(1+\alpha )/3}\left(\frac{3+\alpha }{3}\right)4^\alpha x_K^3.$$
(17)
Equation 17 may be interpreted to mean that when the fluence accumulated by a grain exceeds a minimum value, it enters the potential-limited charging regime. However, it is also possible that by that time it has already accumulated a charge so great that it has been shattered. For the criterion of equation 17 to be met, and yet for the grain not to have been already destroyed, the stress given by equation 16 must be less than the critical stress. Combining these two criteria, we find that grains survive into the potential-limited regime only if the critical breaking stress

$$S_{crit}>2\times 10^{11}a_{0.1}^{2/3}\text{ dyne cm}\text{-2}.$$
(18)
On this basis, we conclude that the potential-limited regime is reached by only the biggest and strongest grains.

When charging is limited by the electrostatic potential, the eventual charge of the grain is

$$Z_g\{\begin{array}{cc}\left[8\times 10^{21}(1.4\times 10^5)^\alpha \left(\frac{\alpha +4}{\alpha +3}\right)A𝒯_ia_{0.1}^{\alpha +6}x_K^3\right]^{1/(4+\alpha )}\hfill & \text{(general }\alpha \text{)}\hfill \\ 3.2\times 10^5(A𝒯_i)^{1/4}a_{0.1}^{3/2}x_K^{3/4}\hfill & \alpha =0\hfill \\ 2.3\times 10^5(A𝒯_i)^{1/5}a_{0.1}^{7/5}x_K^{3/5}\hfill & \alpha =1\text{ .}\hfill \end{array}$$
(19)
Thus, when the grain charge is limited by the electrostatic potential itself, it depends far more on grain size than on the strength of the burst. In this regime, the final stress is

$$S\{\begin{array}{cc}1.9\times 10^{11}q_1(\alpha )(A𝒯_i)^{2/(\alpha +4)}a_{0.1}^{(4+2\alpha )/(4+\alpha )}x_K^{6/(\alpha +4)}\hfill & \text{(general }\alpha \text{)}\hfill \\ 1.9\times 10^{11}(A𝒯_i)^{1/2}a_{0.1}^1x_K^{3/2}\hfill & \alpha =0\hfill \\ 1.0\times 10^{11}(A𝒯_i)^{2/5}a_{0.1}^{6/5}x_K^{6/5}\hfill & \alpha =1\hfill \end{array}\text{dyne cm}\text{-2}.$$
(20)
Here $`q_1(\alpha )=\left[0.24^\alpha \left(3/4\right)^{(\alpha +4)/4}(\alpha +4)/(\alpha +3)\right]^{2/(\alpha +4)}`$ is a slowly varying function of $`\alpha `$ with value $`q_1(0)=1`$.

We conclude that if $`A>1`$, the stress should be great enough to break any but the strongest and largest grains; most grains should crack quite quickly. Note that in all cases for which $`x_{min}>x_K`$, whether the charging threshold is set by local losses or by the grain potential, and for any reasonable X-ray spectral slope, a shorter time is required to charge smaller grains to a given stress. A detailed discussion of the (relatively small) additional fluence required to break grains down to very small sizes may be found in the Appendix.

Waxman & Draine (2000) also discussed this mechanism of grain destruction, but made several simplifying assumptions. They supposed that there was a uniform photoionization threshold of 10 keV and estimated the average photoionization cross section per electron at $`10^{24}`$ cm2. As a result, our estimate of the grain destruction rate by this mechanism is rather higher than theirs.

We summarize all these results in Figure 1. This figure shows the fluence $`E_{51}D_{100}^2`$ required to either evaporate or shatter grains of size $`a`$ and zero charge (i.e., in the notation of the Appendix, the fluence corresponding to $`t_{break}^0`$). The spans in fluence and grain size are chosen so as to display the widest plausible range in these parameters while maintaining the validity of our physical assumptions. For example, grains smaller than $`30`$ Å$`=0.003\mu m`$ behave more like large molecules than grains; on the other hand, grains larger than 1 $`\mu m`$ can be optically thick to some photoionizing X-rays, and are no longer in the dipole limit when radiating infrared photons. To specify the curve positions, we set all scaling factors to unity, i.e. $`𝒯_h=𝒯_i=1`$, $`x_K=1`$, $`S_{crit,10}=1`$, $`t_{10}=1`$, and $`T_{sub}=2300`$ K. The plotted curves account for the inefficiency of X-ray heating in small grains due to the relatively easy escape of fast electrons (eq. 1). They also use the full forms of equations 2 and 9, i.e., they do not make the approximation that $`x_{min}x_K`$. The comparison between X-ray and optical/UV effects is fixed by using the observed fluxes of GRB 990123 (Akerlof et al. 1999; Williams et al. 1999; E. Costa 2000, private communication). This burst was the fiducial burst chosen by Waxman & Draine (2000). Because the X-ray spectrum of GRB 990123 is not yet available, we have assumed a spectral index of $`\alpha =0`$, which is perhaps the most typical value for the bursts in the BeppoSax sample (Frontera et al. 2000). The UV evaporation rate is calculated as in Waxman and Draine (2000), but with the modification that the absorption efficiency $`Q_{UV}\mathrm{min}(1,2\pi a/\lambda _{})`$ in order to allow for the reduction in efficiency that occurs when grains are smaller than the wavelength. For the purpose of the figure, we choose a characteristic wavelength $`\lambda _{}=3000`$ Å.

As the figure makes plain, many $`\gamma `$-ray bursts can eliminate large parts of the dust-grain population. For almost all reasonable parameters, the electrostatic mechanism is a more powerful destroyer of grains than is evaporation, whether due to X-rays or UV. Silicate grains are somewhat more sensitive to shattering than carbon-rich grains because the cross section for X-rays energetic enough to expel electrons is larger (the contrast is greatest for relatively large grains). On the other hand, evaporation acts more powerfully on carbonaceous grains because they are able to absorb softer photons than silicate grains can.

The grain-size dependence of the critical fluence for shattering is more complicated to describe (the approximate scalings mentioned in this paragraph are derived in the Appendix). When $`x_{min}x_K`$ is a good approximation, the critical fluence declines with decreasing $`a`$, roughly $`a^{1+2\alpha /3}`$. This approximation is best for large grains; the dividing line between “large” and “small” for this purpose falls at smaller $`a`$ for carbon-rich grains than for silicates. On the other hand, when $`x_{min}`$ is not much larger than $`x_K`$, the critical fluence grows with decreasing $`a`$, roughly $`a^1`$. Thus, particularly when exposed to soft X-ray spectra, small carbon-rich grains are more readily destroyed than large ones. The same trend applies to silicate grains, but more of parameter space is occupied by “small” grains for which $`x_{min}`$ is not large compared to $`x_K`$; “small” silicate grains may require as much or more fluence to break as “large” ones, particularly when the X-ray spectrum is very hard. The critical flux for X-ray evaporation is relatively insensitive to grain size because both heating and cooling rates scale approximately $`a^3`$.

For all three values of $`\alpha `$, the critical fluence dividing the potential-limited grain-charging regime from the local loss-limited regime is significantly greater than the critical fluence for shattering grains. This fact means that, at least when our fiducial parameters are appropriate (most importantly, for $`S_{crit,10}=1`$), grains shatter before their charge becomes so great that the potential becomes important.

If electrostatic stresses are, for some reason, ineffective, evaporation can also destroy grains, but for a smaller range of parameters. If the optical/UV to X-ray flux ratio of GRB 990123 is representative of most bursts, UV heating is generally the more important effect for small grains, X-ray heating for large (although the dividing line depends on grain composition). The primary reason for this is that the absorptive efficiency of dust grains is fairly high in the optical/UV band, but falls rapidly with increasing energy through the X-ray band. All but the thickest dust grains are optically thin throughout almost the entire relevant range of X-ray energies.

## 4 Grain destruction distances

In the simplest circumstances the maximum distance from the burster at which each mechanism will be effective may be read off the curves in the figure. In this section we provide further guidance on estimation of these maximum distances: we discuss how those curves may change due to intervening absorption, and we present some analytic approximations to estimate the critical destruction distances.

### 4.1 Intervening absorption

Medium-$`Z`$ atoms in the ISM of the host galaxy between the burst source and the dust may intercept X-rays before they strike the grains. Whether these atoms are able to do so depends on whether or not they are fully stripped of electrons; the specific ionization stage of the atoms affects the magnitude of their photo-electric opacity to only a modest degree.

In the energy range between 538 eV (its edge when neutral) and 7.1 keV (the neutral Fe K-edge), O provides the single greatest contribution to X-ray photoionization opacity, so we concentrate on estimating the circumstances in which it may be fully ionized. As its ionization stage rises from neutral to H-like, the K-edge of O rises from 538 eV to 871 eV, with most of the change occurring between the Li-like and H-like stages. The cross section just above threshold varies relatively little, dropping from $`5\times 10^{19}`$ cm2 for OI to $`1.4\times 10^{19}`$ cm2 for OVIII (Verner & Yakovlev 1995). For each K-shell ionization in OI through OV, there is (on average) almost one Auger ionization. Therefore, in order for O to be fully-stripped by the burst, a number fluence of photons above 500–800 eV $`>2\times 10^{19}`$ cm-2 must pass through the region where the O is located. Scaled in terms of our fiducial parameters, the photon fluence above energy $`x_K`$ in a burst is $`5\times 10^{17}x_K^\alpha E_{51}D_{100}^2`$ cm-2. Thus, we expect that closer than $`6`$ pc, a typical burst releases enough X-ray photons to strip all the O atoms; farther away, the O may be partially, but not completely, ionized. Recombination takes place so much more slowly (on a timescale $`10^{11}n_e^1`$ s) that it is irrelevant to burst afterglows.

If the ISM has Solar abundances and the bulk of the absorbing column is located far enough from the burst that O (and similar atoms) are not fully ionized, the soft X-ray opacity for photons of energy $`0.5<x<5`$ scales roughly $`x^{3+\delta }`$ where $`\delta 0.4`$ – 0.6 depends on the ionization state (Morrison & McCammon 1983, Krolik & Kallman 1984). The departure from $`x^3`$ scaling is due to the summation of photoelectric opacity from many different elements, each having a different threshold energy (in contrast to the situation for dust, in which a few elements dominate the opacity of any particular grain). As a result there is effectively an energy $`x_c`$ below which the ISM is optically thick, but above which it is transparent. The transparency factors $`𝒯_i`$ and $`𝒯_h`$ can then be evaluated by appropriate integrations:

$$𝒯_h\{\begin{array}{cc}1\hfill & x_c<x_K\hfill \\ \left(x_K/x_c\right)^{2+\alpha \delta }\hfill & x_K<x_c<x_K+x_{min}\hfill \\ 0\hfill & x_c>x_K+x_{min}\hfill \end{array}$$
(21)
and

$$𝒯_i=\{\begin{array}{cc}1\hfill & x_c<x_K+x_{min}\hfill \\ \left[\left(x_{min}+x_K\right)/x_c\right]^{3+\alpha \delta }\hfill & x_c>x_K+x_{min}\hfill \end{array}.$$
(22)
In effect, when $`x_c>x_K`$, $`x_c`$ replaces $`x_K`$ in the heating rate; similarly, when $`x_c>x_K+x_{min}`$, $`x_c`$ replaces $`x_K+x_{min}`$ in the ionization rate.

In the ISM of an ordinary galaxy, typical total column densities are $`N10^{21}`$ cm-2; however, compact star-forming regions may have column densities as much as 100 times greater. If the gas is nearly neutral, random lines of sight might have $`x_c0.55`$ while lines of sight passing through giant molecular clouds or star-forming regions might have $`x_c`$ as large as $`3.4`$.

Because lower-energy K-shell ionizing photons contribute primarily to heating, whereas higher-energy photons (those above $`x_K+x_{min}`$) contribute to ionization, intervening absorption can more easily affect heating than charging. Its effect can be particularly great on carbon-rich grains, whose $`x_K`$ is much lower than in silicate grains.

However, as the figure demonstrates, we find that grain charging is the dominant grain destruction mechanism under almost all circumstances. Because $`x_{min}`$ is usually at least a few keV (except for very small grains), soft X-ray absorption is most likely to affect the charging rate only for small, C-rich grains unless the absorbing column is relatively great. Even in those instances in which the column is larger than average, it is possible that most of the intervening matter is associated with a molecular cloud close enough to the burst that its C, N, O, etc. are fully-ionized by the burst itself.

In the discussion so far we have not made any distinction between medium-$`Z`$ atoms in grains or in the gas phase. This is because their K-shell opacity does not depend at all on the phase in which they are located. Consequently, unlike the situation regarding UV propagation, dust destruction is irrelevant to the soft X-ray opacity.

### 4.2 X-ray heating

We now estimate the destruction distance due to X-ray heating. The maximum distance for dust evaporation by this mechanism follows easily from equations 6 and 7. The condition for grain evaporation is

$$D_{100}0.11\left\{\frac{C𝒯_hx_k^{1\alpha }}{(2+\alpha )\varphi t_{10}H_{11}^5}\left(10.0326\mathrm{ln}\left[\frac{a_{0.1}n_{23}^{1/3}}{\nu _{15}t_{10}}\right]\right)^5\right\}^{1/2}$$
(23)
where $`C=E_{51}\sigma _{19}n_{23}=D_{100}^2A`$. So long as the logarithm on the right hand side is small, this expression is well approximated by

$$D_{100}0.11\left\{\frac{C𝒯_hx_k^{1\alpha }}{(2+\alpha )\varphi t_{10}H_{11}^5}\right\}^{1/2}\left\{\frac{a_{0.1}n_{23}^{1/3}}{\nu _{15}t_{10}}\right\}^{0.0815}.$$
(24)
Two effects not contained in these equations will alter the grain destruction distance for small grains in opposite ways. First, as already remarked, small grains are heated less efficiently than large ones because it is easier for electrons to carry off the deposited energy. Second, we have used the equilibrium temperature. Thermal fluctuations due to the discreteness of the impinging X-ray photons can be substantial for very small grains, and may allow sublimation of these grains even when their equilibrium temperature is appreciably below $`T_{sub}`$. The characteristic values of $`E_{51}`$ should range from $`1`$ to $`10`$ based on BeppoSAX observations of GRB 970228, 970508, and 971214 (Frontera et al 1999), while $`t_{10}`$ ranged from $`3`$ to $`5`$ for these same bursts. Thus, destruction distances in the range of 5 to 20 parsecs are reasonable for this mechanism.

### 4.3 Grain charging

For grain shattering through charging, the destruction distance can be calculated separately for the cases where the energy requirement for an electron to escape the grain is dominated by internal energy losses or by electrostatic potential. The appropriate destruction distance will be the smaller of the two. Here we present several analytic approximations for the destruction distance, all valid for the regime in which $`x_{min}x_K`$. For the case of internal energy losses, we find

$$D_{100}1.2\left(\frac{3}{3+\alpha }\right)^{1/2}4^{\alpha /2}\sqrt{C𝒯_i}S_{crit,10}^{1/4}a_{0.1}^{1/2\alpha /3}x_K^{3/2}.$$
(25)
For the case where electrostatic potential determines the minimum photon energy for charging, we instead find

$$D_{100}19q_2(\alpha )\sqrt{C𝒯_i}S_{crit,10}^{1\alpha /4}a_{0.1}^{1\alpha /2}x_K^{3/2},$$
(26)
where $`q_2(\alpha )=1.02^\alpha \left[(3/4)^{1+\alpha /4}(\alpha +4)/(\alpha +3)\right]^{1/2}`$. Thus, this mechanism can yield destruction distances considerably beyond those offered by evaporation; as the figures show, the contrast can be anywhere from a factor of 3 to a factor of 10. Note, however, that there is a hidden dependence on grain size and composition through the dependence of $`𝒯_i`$ on $`x_{min}`$ and $`x_K`$ (see Eqns. 21 and 22). $`𝒯_i`$ decreases for smaller $`x_{min}`$ and $`x_K`$, and $`x_{min}`$ decreases for smaller $`a`$, so that soft X-ray absorption becomes more important for smaller and more C-rich grains, diminishing the maximum distance at which they can be destroyed.

### 4.4 UV heating

Finally, we compare these results to the destruction radius for UV evaporation of grains. Waxman & Draine (2000, eqn. 17) obtain a destruction radius of

$$D_{100}0.12\sqrt{\frac{L_{49}(1+0.1a_{0.1})}{a_{0.1}}}$$
(27)
where $`10^{49}L_{49}`$ erg s-1 is the total burst luminosity in photons with energies between $`1`$ and $`7.5`$ eV. Waxman & Draine estimate $`L_{49}1`$ based largely on the observed prompt emission from GRB 990123, whose optical flash now appears to have been brighter than average (Williams et al. 1999, Akerlof et al. 2000). Thus, heating by the UV-optical flash and by X-rays have roughly comparable importance for grain evaporation, and either may be more important, depending on the burst spectrum and grain size. Neither evaporation mechanism competes with grain shattering under normal circumstances.

At this point one may raise the question, “How is it that charging is able to destroy grains so much farther away from the burst than heating can? In the end, both mechanisms must supply the energy to break the same number of bonds.” The answer to this question has several components. First, shattering to small sizes may still leave the grains as clusters of $`100`$ atoms; if so, in contrast to sublimation, which transforms the grain into individual free atoms, only $`1\%`$ of the bonds have been broken by the charging mechanism. Additionally, shattering exploits existing defects in grain crystalline structure, again reducing the number of bonds that must be broken to split the grain. Finally, both mechanisms have small, but different, efficiencies. Energy is wasted in the charging mechanism by giving free electrons more energy than is required to leave the grains and by the energy lost to heat when ionizations occur that don’t result in electrons escaping the grain. In the case of radiative heating, even more energy is lost by radiative cooling. Thus, the contrast in effectiveness of these two mechanisms is due to the quantitative balancing of several different effects.

## 5 Discussion: Burst After-Glow Extinction

Grains evaporated by the heating mechanism immediately cease to contribute anything to extinction because their material is dispersed in the gas phase. Laboratory simulations of sudden grain heating have shown that they evaporate into atoms and small molecules such as SiO (Duley & Boehlau 1986). On the other hand, when a grain is shattered by electrostatic stresses, the immediate effect is to create several new, smaller grains. As long as these pieces are large enough to act effectively as “solids”, their total absorptive opacity is unchanged, but their total scattering opacity for long wavelengths is sharply diminished while their total scattering opacity for short wavelengths is increased. However, this immediate result of shattering is not the final result. As discussed in the Appendix, the total time required for successive grain shatterings to pulverize them down to very small sizes is only a modest multiple of the time required for the first break.

All of the estimates so far depend on treating the grains as macroscopic solids whose intrinsic properties are independent of size. However, as they are broken into smaller pieces, this assumption becomes questionable. It is possible, for example, that dislocations or fractures become increasingly rare as larger grains are split into smaller pieces, in part by cracking at defect sites. If so, the critical stress would increase as $`a`$ decreases. On the other hand, it is also possible that the continuing irradiation by the burst and its afterglow—and the shattering events themselves—may create new lattice defects.

### 5.1 Atomic cluster opacity

One possible outcome, then, is that rising critical stress causes the fragmentation process to slow, and perhaps stop, as the grains reach a typical size of a few tens to hundreds of Å. The physics of such “atomic clusters” is unfortunately very poorly understood because neither the approximations appropriate to macroscopic solids nor those appropriate to molecules are valid in this transition regime.

We can, however, make some rough guesses about the optical behavior of a population of such small grains. In this case, the effect of dust destruction on extinction should vary strongly with wavelength because of the differing dependence of scattering and absorption efficiencies on grain size. Because the absorption efficiency of grains smaller than a wavelength scales $`a/\lambda `$, the total absorption opacity depends only on the mass in grains, and not at all on the grain size distribution; scattering opacity, however, depends strongly on grain size. At rest-frame wavelengths greater than $`2200`$ Å, the dust albedo (assuming a conventional dust size distribution) is $`0.8`$ (Laor & Draine 1993); consequently, for these wavelengths, grain shattering reduces the total extinction by about a factor of 5. Between $`2200`$ Å and $`1400`$ Å the albedo falls to $`0.4`$, and is roughly constant from there to $`80`$ Å. Therefore, shattering grains to the atomic cluster scale reduces the extinction for $`\lambda <1400`$ Å by only about a factor of 0.6.

### 5.2 Large molecule opacity

Should the shattering process continue to operate on atomic clusters, the “grains” begin to behave more like large molecules than small solids. The issue of critical stress gradually changes to the issue of the existence of bound states for highly-charged molecular ions. UV photons, although relatively ineffective at causing electron losses in larger grains because they cannot penetrate the surface, become more efficient at ionization when the structure is only a few tens of Å across. The absorptive opacity, which varies comparatively smoothly with wavelength in solids, gradually becomes concentrated into a number of molecular resonances. In this subsection we discuss the effect on inter-stellar opacity if grain-shattering results in a new population of large molecules.

It is now widely thought that a substantial fraction of the UV extinction in our own galaxy may come from polycyclic aromatic hydrocarbons (PAHs) (cf. Li and Draine 2001). These large molecules (in some cases made up of more than a dozen benzene rings) may be a by-product of the destruction of carbonaceous grains. As absorption by PAHs is now suspected to be the primary cause of the $`2200`$ Å feature in the Galactic extinction curve (Weingartner and Drain 2001), this feature may remain even as the carbonaceous grains are destroyed. However, there is substantial evidence that the ionizing radiation of both AGN (Rigopoulou et al. 1999, Laurent et al. 2000) and young stars (Boselli et al. 1997) can destroy PAHs. Indeed, studies of extinction in starburst galaxies find no evidence for PAH-induced absorption (Gordon, Calzetti and Witt, 1997, Calzetti, Kinney and Storchi-Bergmann 1994). It is therefore doubtful that the PAHs formed by the shattering of large grains could long survive the UV radiation from the burst without protection from intervening larger grains. Thus, while a PAH feature might appear during the burst, and mid-IR emission from the excited PAHs might be visible (Bauschlicher and Bakes 2000), these particles might not survive to provide long-lasting attenuation.

### 5.3 Small molecule opacity

When silicate grains are destroyed, there is no large molecule analog of PAHs; instead, they may be broken into small molecules such as SiO. These molecules offer a rich UV line spectrum, and substantial enhancement of their abundance as a result of returning heavily-depleted Si to the gas phase may sharply increase the equivalent width of these lines. For example, in the $`E^1\mathrm{\Sigma }^+`$$`X^1\mathrm{\Sigma }^+`$ system of SiO there are band-heads at 1924.6 Å, 1900.2 Å, 1876.7 Å, $`\mathrm{}`$ (Elander & Smith 1973). There is another potentially observable system ($`J^1\mathrm{\Pi }`$$`X^1\mathrm{\Sigma }^+`$) whose longest-wavelength band-head is at 1310.1 Å (Morton 1975). In other molecules (e.g., CO: van Dishoeck & Black 1988), some electronic transitions lead to photodissociation; if transitions like these also exist in SiO, UV absorption bands might appear for only as long as it takes the continuing UV afterglow to destroy the newly-created molecules. Unfortunately, even for known bands the oscillator strengths are very uncertain (Pwa & Pottasch 1986), so it is difficult to make quantitative predictions for these features.

It is conceivable that if carbonaceous grains are broken into PAHs and silicate grains are transformed into SiO and related molecules, there might then be so many strong molecular lines as to recreate an effectively continuous opacity; however, the most astrophysically abundant elements found in grains (i.e. C and O) are not depleted by more than a factor of a few anywhere, while the next most abundant (Mg and Si) are never depleted by more than a factor of 10 (Savage & Sembach 1996). Consequently, the additional opacity created by molecules formed from destroyed grains is unlikely to increase the effective continuous opacity by a large factor.

### 5.4 Atomic and ionic opacity

If grain-shattering releases individual atoms and ions into the ISM, species that are ordinarily strongly depleted may produce observable features. For example, in cold regions, the depletion factors for Ca, Ti, Cr, Fe, Co, and Ni range from $`10^2`$ to $`10^4`$; even in warmer regions they are depleted by factors of $`10`$ – 100 (Savage & Sembach 1996). If grains are truly broken all the way to atoms and ions, these elements are returned to the gas phase, where their ability to produce absorption lines is enhanced relative to the normal circumstance in which they are locked into solid particles. Because these elements also have first ionization potentials smaller than that of O, the most abundant element in silicates (6 – 8 eV rather than 13.6 eV), one might expect that they will take up a disproportionate share of the charge. Therefore, immediately after the destruction of the grains these elements would be a mix of neutral atoms and singly-charged ions.

The ideal lines to use as signatures of dust break-up are resonance lines in these species that fall in the rest-frame UV (so that redshifts of 1 – 2 make them easily observable) and have undepleted optical depths $`1`$–100 (so that they are easily detected if undepleted, but weak normally). The optical depth at line center is

$$\tau _{lc}1500fN_{21}\left(\frac{\lambda }{1000\text{ Å}}\right)\left(\frac{b}{10\text{ km s}\text{-1}}\right)^1\left(\frac{X_i}{10^5}\right),$$
(28)
where $`f`$ is the oscillator strength, $`N_{21}`$ is the H column density in units of $`10^{21}`$ cm-2, $`\lambda `$ is the wavelength of the specific transition, $`b`$ is the characteristic velocity width of the atoms, and $`X_i`$ is the population relative to H of the ground state of the transition. From this expression we see that the lines capable of signalling dust break-up may vary from case to case (depending, for example, on $`b`$), but in many cases will have oscillator strengths rather less than unity.

Here we present a few examples of candidate lines. Because of the large number of variables that might affect any particular burst, we stress that there is no way to select a list of lines that will, in all circumstances, be the most likely to appear only when the grains along the line of sight are shattered. We concentrate on the ions Ca I, Ca II, Ti I, and Ti II because their ground states are sufficiently well-separated in energy from other levels that one might reasonably expect them to contain most of the population of these ions; the spectroscopy of neutral or singly-ionized Fe-group elements is so much more complicated that there is no simple way to estimate the fractional population in the lower level of any particular transition. Governed by these considerations, we have chosen, from among the many listed in Morton (1991), a few lines that might be particularly promising: Ca I 2275; the 8-line multiplet Ti I 2934–2951; the 11-line multiplet Ti II 3217–3238; and the 10-line multiplet Ti II 1895–1911. If all of each element’s population were in the ground state of the species in question, the local abundances relative to H were as given by Anders & Grevesse (1989) for the Solar System, and $`N`$ and $`b`$ had their fiducial values, the undepleted line-center optical depths for these transitions (for each line in a multiplet, but averaging over the lines within a multiplet) would be 48, 3.8, 8.5, and 2.4 respectively. Even the depletion seen in warm regions of our own Galaxy’s ISM would cause these lines to disappear, but return to the gas phase might return them to observability. If a burst were observed very soon after it begins, it might even be possible to watch a line of this sort grow in strength.

## 6 Conclusions

This work demonstrates that, at least under certain circumstances, X-rays emitted during and immediately after a $`\gamma `$-ray burst can substantially diminish extinction along the line of sight to a burst. However, as shown by both the numerous scaling parameters we employ and our discussion of the physics uncertainties, this does not necessarily happen. Given the wide dispersion in the properties of burst afterglows, not to mention the likely wide dispersion in the distribution of dust along the lines of sight to bursts, all possibilities, from null to complete elimination of extinction may happen.

Because the X-rays are largely emitted within tens of seconds to minutes after the start of a burst, yet the optical transient may be observable well before the X-rays cease, in some cases it may be possible—if a response time $`1`$ minute can be achieved— to watch the extinction change as the grains are destroyed. Indeed, both the strength and color of the extinction may vary, as larger grains are pulverized down to smaller grains, and as molecules and atoms are released from the dust, and sometimes ionized. We have identified several candidate spectral features that might signal these processes.

We close by noting that the physics discussed above has potential applications to other astrophysical objects. Soft gamma repeaters may destroy dust locally by the same mechanisms as GRBs. Quasars are likely to destroy dust through charging and electrostatic shattering, although their lower peak fluxes render X-ray heating and sublimation fairly ineffective except very close to the galactic nucleus. On a smaller scale, Galactic “microquasars” and X-ray binaries may similarly shatter nearby grains. These objects, with their persistent or repeating emission, may offer another useful laboratory to search for X-ray grain destruction.

We thank David Neufeld for instruction in molecular spectroscopy, Daniela Calzetti and Sangeeta Malhotra for discussions of the properties of interstellar dust, and our second referee, John Mathis, whose insightful report led to significant improvement in the clarity of this paper. This work was partially supported by NSF Grant AST-9616922 and NASA Grant NAG5-9187 (JHK). JER’s work is supported by an Institute Fellowship at The Space Telescope Science Institute (STScI), which is operated by AURA under NASA contract NAS 5-26555.
## Appendix A Appendix: The Time Required to Break Grains to Molecular Size

As shown in Figure 1, the fluence required to break grains generally decreases with diminishing size over much of the size range between 1 and 0.01 $`\mu `$m, and then slowly increases as the grain size becomes still smaller. Consequently, the total fluence necessary to break “large” grains into pieces $`0.01`$ $`\mu `$m in size is a modest multiple of the fluence accumulated before the first break provided the critical stress does not increase greatly as $`a`$ decreases. The total fluence absorbed in order to crack grains into still smaller pieces is also comparable to the fluence that produces the first break (given the shakier assumption that “solid state” behavior applies) because the dynamic range in size between the scale on which the curves “bend” and the molecular scale is not too great. The remainder of this Appendix will be devoted to quantifying these statements.

We begin by estimating the total fluence required to traverse the first part of the curve. The fundamental physical reason for the change in trend is the transition from $`x_{min}>x_K`$ to $`x_{min}<x_K`$. Consequently, to make this first estimate we assume that $`x_{min}>x_K`$. To further simplify the calculation, we also make the approximations that grains break into $`k`$ round pieces each time they are electrostatically shattered, and that they share the charge evenly. It is conceivable that in grains with good electrical conductivity (e.g., those made of graphite) the charge would all migrate to the surface, and that this surface layer might break off, leaving a remnant almost as large as the original grain. However, in addition to the requirement on the electrical conductivity, this process would also require any imperfections in the grain lattice structure to concentrate near the surface. We view this combination of prerequisites as unlikely. Finally, for convenience of discussion, we also assume that the X-ray flux is constant during the time that it is “on”, so that time is proportional to fluence.

From Equation 14, we see that there is a critical charge for shattering grains,

$$Z_{g,crit}=7.5\times 10^4a_{0.1}^2S_{crit,10}^{1/2}.$$
(A1)
Combining all the scaling factors except those involving $`x_K`$ and $`a`$ into one constant $`D`$, the time to reach this critical charge starting from $`Z_g=0`$ is then

$$t_{break}^04^{3+\alpha }Dx_K^3a_{0.1}^{1+2\alpha /3}.$$
(A2)
So long as $`\alpha >3/2`$ ($`1<\alpha <1`$ is the usual range), $`t_{break}`$ does indeed decline with decreasing $`a`$. We now rewrite the breaking time in terms of how many shattering events were required to reach that size. Using the assumption of even breaking into round pieces, the size of the fragments after $`m`$ breaks is $`a_m=a_ok^{m/3}`$ (with $`a_o`$ the original grain size). If these fragments were born with no charge, the X-ray irradiation time to break them the $`m+1`$-th time would be

$$t_{break}^mt_{break}^0k^{m(1+2\alpha /3)/3}.$$
(A3)
In fact, the true time to reach the breaking point is somewhat smaller because each piece inherits its share of the charge on the original grain. Using the relation $`a_m=a_ok^{m/3}`$ in Equation A1, we see that the charge per fragment required to produce the $`m+1`$-th break is $`k^{2m/3}`$. If this is divided evenly among the successor fragments, each one acquires a charge $`k^{2m/31}`$. But the charge required to shatter this next generation is $`k^{2(m+1)/3}`$, so the fraction of the required charge with which the fragments are born is $`k^{1/3}`$. Thus, the fluence necessary to reach the critical stress the next time is reduced by the factor $`1k^{1/3}`$, a quantity that could be anywhere from, say, $`0.2`$ (for $`k=2`$) to $`0.5`$ (for $`k=10`$).

Combining this correction factor with the estimate for $`t_{break}`$, we find that the total time between the initiation of the X-ray irradiation and the time of the $`M`$th fracture is

$$t_{tot}^Mt_{break}^0\left[1+(1k^{1/3})\underset{m=1}{\overset{M}{}}k^{m(1+2\alpha /3)/3}\right].$$
(A4)
This is a convergent series. In the limit $`M1`$, the result approaches

$$t_{tot}^{\mathrm{}}t_{break}^0\left[1+\frac{1k^{1/3}}{k^{(1+2\alpha /3)/3}1}\right],$$
(A5)
which exceeds $`t_{break}^0`$ by a modest factor. For example, when $`\alpha =0`$, the total time is simply $`1+k^{1/3}`$ times the time required for the first break.

Although the approximation $`x_{min}>x_K`$ is broadly valid, it is not universally applicable. In carbon-rich grains, for which $`x_K=0.28`$, it is a valid approximation for fragments as small as $`18`$ Å. Grains this small are hardly more than large molecules, so the expressions just derived apply well to the entire destruction process for carbon-rich grains.

However, in silicate grains, for which $`x_K^31`$, the approximation $`x_{min}>x_K`$ is only appropriate for $`a0.013\mu m=130`$ Å. For smaller grains, $`x_K>x_{min}`$, and the nominal breaking time then becomes

$$t_{break}=Dx_K^\alpha a_{0.1}^1;$$
(A6)
that is, the breaking time actually increases as the grain becomes smaller. This is because the charging rate is proportional to the volume of the grain ($`a^3`$), whereas the critical charge is $`a^2`$. Consequently, the total time to break silicate grains is however long it takes to reach the $`x_{min}<x_K`$ regime plus an additional time

$$t_{}Dx_K^\alpha a_{o,0.1}^1(1k^{1/3})\underset{m=m_{}+1}{\overset{M}{}}k^{m/3},$$
(A7)
where $`a_{o,0.1}`$ is the original grain size in units of $`0.1\mathrm{\mu m}`$ and $`m_{}`$ is the number of breaks necessary to reduce the grain to a size such that $`x_{min}<x_K`$. The sum in Equation A7 is $`(k^{M/3}k^{m_{}/3})/(1k^{1/3})`$; thefore,

$$t_{}Dx_K^\alpha a_{o,0.1}^1\left(k^{M/3}k^{m_{}/3}\right).$$
(A8)
Here the two critical numbers of events are

$$m_{}=3\mathrm{log}_k\left(7.7a_{o,0.1}x_K^{3/2}\right)$$
(A9)
and

$$M3\mathrm{log}_k\left(33a_{o,0.1}\right),$$
(A10)
where we have, in the second equation, assumed that complete breakdown of a grain occurs when it has been reduced to 30 Å in size. For example, if we take $`k=3`$, $`m_{}6+\mathrm{log}_3(a_{o,0.1}/x_K^{3/2})`$ and $`M10+\mathrm{log}_3a_{o,0.1}`$. The factor $`k^{M/3}k^{m_{}/3}`$ is then $`(337.7x_K^{3/2})a_{o,0.1}`$. Although this is a relatively large number, the absence of the $`4^{3+\alpha }`$ factor from $`t_{}`$ (as contrasted with $`t_{tot}`$) means that the time spent in the $`x_{min}<x_K`$ regime can at most be comparable to the time required for the initial break of a grain with $`a0.1\mu m`$.


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# Dynamical random multiplicative cascade model in 1+1 dimensions

## Abstract

Geometrical random multiplicative cascade processes are often used to model positive-valued multifractal fields such as for example the energy dissipation field of fully developed turbulence. A dynamical generalisation of these models is proposed, which describes the continuous and homogeneous stochastic evolution of the field in one space and one time dimension. Two-point correlation functions are calculated.

Whenever strong anomalous, intermittent fluctuations, long-range correlations, multi-scale structuring and selfsimilarity go hand in hand, the label ‘multifractality’ is attached to the underlying process. Although we have fully developed turbulence of fluid mechanics  in mind, such processes occur in various diverse fields such as formation of cloud and rain fields of geophysics , internet traffic of signal and communication engineering , and stock returns of econometrics , just to name a few. The maybe most widely used textbook  visualisation for multifractality is represented by a multiplicative cascade process. It reproduces the above mentioned properties by introducing a scale-independent cascade generator, which produces a nested hierarchy of scales and redistributes the local mass multiplicatively.

In fully developed turbulence, random multiplicative cascade models (RMCM) are often employed to model the energy cascade, describing the energy flux through inertial range scales. Due to their multiplicative nature, it is straightforward for them to reproduce multifractal scaling exponents associated with the energy dissipation field , the latter representing the intermittency corrections to the K41-theory . Although the justification of RMCMs in terms of the Navier-Stokes equation is far from being clear, these phenomenological models appear to contain more truth than originally anticipated, as recent investigations on multiplier distributions  and scale correlations  have revealed. – On the other side RMCMs are purely geometrical in nature and are not capable of describing causal dynamical effects of the turbulent energy cascade like backscattering of energy flux from small to larger scales. A generalisation in this direction is clearly called for.

In this Letter we present such a generalisation and construct a dynamical RMCM in $`1+1`$ space-time dimensions, respecting causality. Multifractal scaling is recovered for $`n`$-point correlation functions.

In a discrete RMCM in $`1+0`$ dimensions, the amplitude

$$\epsilon (\eta )=\underset{j=1}{\overset{J}{}}q(l_j)=\mathrm{exp}\left(\underset{j=1}{\overset{J}{}}\mathrm{ln}q(l_j)\right)$$
(1)
of the positive-valued energy-dissipation field, resolved at the dissipation scale $`\eta `$, is equal to the product of independently and identically distributed random weights $`q(l_j)`$, which come with $`q=1`$ and a nested hierarchy of scales $`\eta =l_Jl_j=L/\lambda ^jl_0=L`$ with $`0jJ`$. The integral length L and the dissipation length $`\eta `$ represent the largest and smallest length scale involved, whereas $`\lambda >1`$ is the discrete scale step.

It is the second step of (1), which we now exploit to propose a generalisation of the cascade field, now defined in $`1+1`$ space-time dimensions:

$$\epsilon (x,t)=\mathrm{exp}\left\{_{\mathrm{}}^{\mathrm{}}𝑑t^{}_{\mathrm{}}^{\mathrm{}}𝑑x^{}f(xx^{},tt^{})\gamma (x^{},t^{})\right\}.$$
(2)
Due to the point-resolution the function $`\gamma (x,t)S_\alpha ((dxdt)^{\alpha ^11}\sigma ,1,\mu )`$ is taken as a stable white-noise field with index $`0\alpha 2`$ ; for the special case of $`\alpha =2`$ it corresponds to a non-centred Gaussian white-noise field. Its characteristic function is $`\mathrm{exp}\{n\gamma \}=\mathrm{exp}\{(\sigma ^\alpha n^\alpha )/(\mathrm{cos}(\pi \alpha /2))+\mu n\}`$, which fixes the parameter $`\mu =\sigma ^\alpha /\mathrm{cos}(\pi \alpha /2)`$ in order to fulfill the expectation $`\mathrm{exp}\{\gamma \}=1`$. Imposing causality, i.e. the field amplitude $`\epsilon (x,t)`$ is only influenced by the past and not by the future, requires $`f(x,t)=0`$ for $`t<0`$. This is satisfied with the following symmetric index function

$$f(x,t)=\{\begin{array}{cc}1\hfill & (\mathrm{\hspace{0.17em}0}tT,g(t)xg(t))\hfill \\ 0\hfill & (\text{otherwise}),\hfill \end{array}$$
(3)
where the window function $`g(t)`$ introduces a correlation time $`T`$ and a correlation length $`L`$ with $`g(0)0`$ and $`g(T)=L/2`$; see Fig. 1 for an illustration. The exponent of the construction (2) can be thought of as a moving average over the stable white-noise field.

According to (3), the time integration in (2) goes from $`Tt^{}0`$, where $`x=t=0`$ has been set for simplicity. Upon assigning $`2g(t_j)=l_j`$ the hierarchy of length scales $`l_j`$ is translated into a hierarchy of time scales, so that (2) then factorises into contributions

$$q(l_j)=\mathrm{exp}\left\{_{t_{j1}}^{t_j}𝑑t^{}_{g(t^{})}^{g(t^{})}𝑑x^{}\gamma (x^{},t^{})\right\};$$
(4)
see again Fig. 1. In order to interpret this as a random multiplicative weight, the probability distribution density of $`q(l_j)`$ needs to be independent of scale. Since the $`\gamma (x^{},t^{})`$ are i.i.d., the integration domain of (4) then has to be independent of the scale index $`j`$. This fixes the window function within $`Tt^{}t_\eta `$:

$$g(t^{})=\frac{(L/2)}{1+\frac{(L\eta )}{\eta }\frac{(T+t^{})}{(Tt_\eta )}},$$
(5)
which also satisfies the boundary conditions $`g(T)=L/2`$ and $`g(t_\eta )=\eta /2`$. So far, no specification of $`g(t^{})`$ for $`t_\eta t^{}0`$ has been given; since $`t_\eta T`$ should hold on physical grounds, the simplest choice would be $`t_\eta =0`$.

The construction proposed in Eqs. (2)-(5) guarantees that the one-point statistics of the dynamical RMCM is identical to its geometrical counterpart. In order to qualify for a complete dynamical generalisation, it is not only the one-point statistics, but the $`n`$-point statistics in general, which should match. Hence, we now consider the equal-time two-point correlator

$`C_{n_1,n_2}(l=x_2x_1\eta )`$ $`=`$ $`{\displaystyle \frac{\epsilon ^{n_1}(x_1,t)\epsilon ^{n_2}(x_2,t)}{\epsilon ^{n_1}(x_1,t)\epsilon ^{n_2}(x_2,t)}}`$ (6)
$`=`$ $`{\displaystyle \frac{D(l)^{n_1+n_2}}{D(l)^{n_1}D(l)^{n_2}}}.`$
The correlation between the two points with distance $`l<L`$ stems from the overlap region of the two index functions $`f(x_1,t)`$ and $`f(x_2=x_1+l,t)`$; see Fig. 2a. This explains the second step of (6), where

$$D(l\eta )=\mathrm{exp}\left(_T^{g^1(l/2)}𝑑t^{}_{lg(t^{})}^{g(t^{})}𝑑x^{}\gamma (x^{},t^{})\right)$$
(7)
represents the contribution from the overlap region. The contributions from the non-overlapping regions are statistically independent, hence factorise and cancel. Introducing the spatio-temporal overlap volume

$`V(l\eta )`$ $`=`$ $`{\displaystyle _T^{g^1(l/2)}}𝑑t^{}{\displaystyle _{lg(t^{})}^{g(t^{})}}𝑑x^{}`$ (8)
$`=`$ $`{\displaystyle \frac{\eta L(Tt_\eta )}{(L\eta )}}\mathrm{ln}\left({\displaystyle \frac{L}{l}}\right){\displaystyle \frac{\eta (Tt_\eta )}{(L\eta )}}(Ll)`$
and employing basic properties of stable distributions , the expectation of the $`n`$-th power of expression (7) can be transformed into

$$D(l)^n=\mathrm{exp}\left(\frac{\sigma ^\alpha }{\mathrm{cos}\frac{\pi \alpha }{2}}V(l)(nn^\alpha )\right).$$
(9)
Defining the multifractal scaling exponents $`\tau (n)=\tau (2)(nn^\alpha )/(22^\alpha )`$ with $`\tau (2)=(\sigma ^\alpha /\mathrm{cos}\frac{\pi \alpha }{2})(22^\alpha )\eta L(Tt_\eta )/(L\eta )`$ as well as $`\tau [n_1,n_2]=\tau (n_1+n_2)\tau (n_1)\tau (n_2)`$, insertion of (9) into (6) leads to the final expression for the two-point correlator:

$$C_{n_1,n_2}(l)=\left(\frac{L}{l}\right)^{\tau [n_1,n_2]}\mathrm{exp}\left(\tau [n_1,n_2]\left(1\frac{l}{L}\right)\right).$$
(10)
It reveals multiscaling behaviour for $`\eta <lL`$, which shows that the equal-time two-point statistics of the dynamical RMCM in $`1+1`$ dimensions is completely analogous to the findings of the geometrical RMCM in $`1+0`$ dimensions.

In view of this analogy, the large-scale deviation appearing in the last expression is reminiscent of similar recent findings on scaling functions within the geometrical RMCM. With the introduction of a suitably tuned large-scale fluctuation this large-scale deviation can be cancelled. In our present context this implies a small extension of the window function (5) beyond the time interval $`Tt^{}0`$: $`g(Tt^{}T+\mathrm{\Delta }T)=L/2`$; consult again Fig. 1. It is then straightforward to show that for $`\mathrm{\Delta }T=(Tt_\eta )\eta /(L\eta )`$, which is much smaller than the correlation time $`T`$, the two-point correlator exactly becomes $`C_{n_1,n_2}(l)=(L/l)^{\tau [n_1,n_2]}`$ for all $`\eta lL`$.

Besides equal-time two-point correlations temporal two-point correlations are also of interest. These correlations arise due to a modified spatio-temporal overlap volume as illustrated in Fig. 2b. A straightforward calculation, analogous to (7)-(9), yields

$`C_{n_1,n_2}(t=t_2t_1)`$ $`=`$ $`{\displaystyle \frac{\epsilon ^{n_1}(x,t_1)\epsilon ^{n_2}(x,t_2)}{\epsilon ^{n_1}(x,t_1)\epsilon ^{n_2}(x,t_2)}}`$ (11)
$`=`$ $`\left({\displaystyle \frac{t}{T}}+{\displaystyle \frac{\eta }{L}}\left(1{\displaystyle \frac{t}{T}}\right)\right)^{\tau [n_1,n_2]}`$
$``$ $`\left({\displaystyle \frac{T}{t}}\right)^{\tau [n_1,n_2]};`$
for simplicity, the parameter of the window function (5) has been set $`t_\eta =0`$. The last step, only holding for $`0t<T`$ and $`\eta L`$, reveals that the temporal two-point correlator comes with scaling exponents identical to those of the equal-time two-point correlators.

Within this dynamical RMCM investigations on several other observables are nearly as straightforward . Here we mention only spatio-temporal $`(n2)`$-point correlations in connection with fusion rules, and moments and multiplier distributions based on coarse-grained field amplitudes. All of these observables are found to be in good agreement with experimental results derived from the surrogate energy dissipation field of fully developed turbulence.

The dynamical RMCM, presented here, is a generalisation of the geometrical RMCM. By construction it is continuous and homogeneous, does not make use of a discrete hierarchy of scales and stochastically evolves a positive-valued field in one space and one time dimension. Several generalisations of this new model immediately come to mind: stochastic evolution in $`n+1`$ dimensions with the optional inclusion of spatial anisotropy, discretisation of space-time into smallest cells to model dissipation and deviation from log-stability, and dynamical RMCM for vector fields to model the turbulent velocity field. Work in these directions is in progress.

The authors acknowledge fruitful discussions with Jahanshah Davoudi. This work has been supported in parts by DAAD and by BCPL in the framework of the European Community-Access to Research Infrastructure action of the Improving Human Potential Program.

Figure 1: Illustration of the causal index function (3) used to construct the positive-valued multifractal field $`\epsilon (x,t)`$.

Figure 2: Spatio-temporal overlap volumes (shaded) producing the correlation for the (a) equal-time and (b) temporal two-point correlator.


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# A first-principles study of MgB2 (0001) surfaces

## Abstract

We report self-consistent ab initio calculations of structural and electronic properties for the B- and Mg-terminated MgB2 (0001) surfaces. We employ ultra-soft pseudopotentials and plane wave basis sets within the generalized gradient approximation. The surface relaxations are found to be small for both B- and Mg-terminated surfaces. For the B-terminated surface, both B $`\sigma `$ and $`\pi `$ surface bands appear, while only one B $`\pi `$ surface band exists near the Fermi level for the Mg-terminated surface. The superconductivity of the MgB2 surfaces is discussed. The work function is predicted to be 5.95 and 4.25 eV for the B- and Mg-terminated surfaces respectively. The simulated scanning tunneling microscopy images of the surfaces are not sensitive to the sign and value of the bias voltages, but depend strongly on the tip-sample distance. An image reversal is predicted for the Mg-terminated surface.

The surprising discovery  of superconductivity at 39K in MgB2 has attracted great scientific interest. The isotope effect experiments indicate that MgB2 may be a BCS phonon-mediated superconductor, with Tc above the commonly accepted limits for phonon-assisted superconductivity. Band structure calculations  show that the Mg donates substantially its 3s electrons to the B layer, and that the Fermi surface is derived mainly from B orbitals with two-dimensional character. The superconductivity is believed to be due to the strong coupling of the holes of the B $`\sigma `$ bands to the in-plane B phonon lattice vibrations (E2g modes) .

Being a simple, low-cost and high-performance binary intermetallic compound, MgB2 is a very promising candidate for superconducting device as well as large-scale applications. Experimentally, scanning tunneling spectroscopy measurements of the surface of superconducting MgB2 have been reported, and the high-quality c-axis-oriented epitaxial MgB2 thin films have been grown successfully on Al2O3 substrates by using a pulsed laser deposition technique . However, there has not been a theoretical study for the MgB2 surfaces so far. In this Letter, we report a first-principles study of MgB2 (0001) surfaces. Both B- and Mg-terminated surfaces are investigated. We show that while the relaxations of the surface layers are small for both surfaces, their electronic structures are quite different.

Our calculations were carried out within the generalized gradient approximation (GGA)  using ultrasoft pseudopotentials and plane wave basis sets . A $`1\times 1\times 15`$ supercell geometry was used to model the surfaces in which there are 15 atomic layers and 15 layers of vacuum (hereafter, 15-layer slab model) . The plane wave cutoff is 257.2 eV for structural optimizations and 321.5 eV for static electronic structure calculations. Brillouin zone integrations were performed on a grid of $`13\times 13\times 1`$ Monkhorst-Pack  special points. During the structural optimizations, we fixed the central 3 atomic layers in the bulk configuration and allowed all other atoms in the supercell to move until all forces vanish within 0.02 eV/Å. We have checked some our calculations with a 17-layer slab model, and found the 15-layer slab model is sufficient for our studies.

The bulk MgB2 consists of alternating hexagonal layers of Mg atoms and boron honeycomb layers. Our bulk calculations give the lattice constants of $`a=3.067\AA `$, $`c=3.515\AA `$, which are in good agreement with experimental and other theoretical results . We used this bulk geometry as the initial geometry for the surface optimizations. Table 1 lists the results for the surface relaxations, given in terms of the change $`\mathrm{\Delta }_{ij}`$ of the interlayer distance in percent of the distance in the bulk. From this table, one can see the relaxations for both the B- and Mg-terminated surfaces are rather small (less than 4%). The relaxation affects up to five atomic layers for the B-terminated surface, while it mainly localizes on the first two layers for the Mg-terminated surface. For the B- and Mg-terminated surfaces, an inward relaxation of the top layer by -2.1% and -3.7% and an outward relaxation of the second layer by 2.0% and 1.2% are observed. The energy gains due to the relaxation are 2.31 and 2.38 eV for the B- and Mg-terminated surfaces respectively.

The surface electronic structure of the B- and Mg-terminated MgB2 (0001) surfaces at the optimized geometries is shown in Fig.1 together with the projected band structure (PBS) of the bulk MgB2. From Fig. 1, we can see that for the B-terminated surface, there is one surface band along each of the bulk bands. The dispersion of these surface bands is very similar to that of the bulk bands, and they can be sorted into the bonding $`\sigma `$ (spxpy) and nonbonding $`\pi `$ (pz) bands of the surface B atoms accordingly. For the Mg-terminated surface, however, there is only one surface band outside the PBS. This band mainly results from the pz orbitals of B atoms in the second surface layer.

The above results can be understood by plotting the charge density distribution. The charge density contour maps for the x-z plane and x-y plane at B layers are shown in Fig. 2. In good agreement with other calculations for the bulk, we found that electrons are transferred form Mg orbitals to B orbitals, but they are not well localized at the B sites, instead they are distributed over the whole crystal. The MgB2 is essentially metallic boron held together by covalent B-B and ionic B-Mg bonding. At the B-terminated surface, both in-plane (spxpy) and out-plane (pz) electrons of the surface B layer are slightly redistributed due to lack of one nearest neighbor (NN) Mg layer. This kind of electronic redistribution results in the appearance of the B $`\sigma `$ and $`\pi `$ surface bands. At the Mg-terminated surface, however, the second surface B layer has two NN Mg layers as in bulk, and only its out-plane (pz) electrons are perturbed by the electron redistribution of the surface Mg layer, leading to a B $`\pi `$ surface band.

Figure 3 shows the total densities of states (DOS) and layer resolved projected DOS for the B- and Mg-terminated MgB2 surfaces together with those for the bulk. While the total DOS curves are quite similar overall, there are differences in the layer resolved project DOS. The surface-specific features in DOS disappear slowly for the B-terminated surface, while they vanish rapidly for the Mg-terminated surface. For the Mg-terminated surface, those features are mainly localized in the (Mg, B) surface layers, the DOS of the first (Mg, B) sub-surface layers are already virtually identical with those of the bulk. Even in the second (B, Mg) sub-surface layers for the B-terminated surface, however, we still can see those features. The total DOS at the Fermi level ($`N(0)`$) is calculated to be 0.42 and 0.37 states/(eV$`\times `$ B atom) for the B- and Mg-terminated surfaces respectively. Both are larger than the $`N(0)`$ of the bulk (0.36 states/(eV$`\times `$ B atom)).

To discuss qualitatively the superconductivity of the MgB2 surfaces, we calculated the layer resolved zone-center E2g (in-plane displacements of borons) phonon frequencies. They are 596 cm-1 and 479 cm-1 for the first surface B layer of the B- and Mg-terminated surfaces respectively. These values are bigger than that of the bulk-like B layer ( 476 cm-1). From our $`N(0)`$ and E2g results, we expect that the superconductivity of the MgB2 surfaces is somewhat strengthened. This conclusion is contrary to the conjecture of a weakened surface layer . The conjecture was resulted from that the measured superconducting energy gap is less than the weak-coupling BCS value of 5.9 meV for the bulk Tc of 39 K. However, we notice that the measurement might be done on chemically modified surfaces, not on the ideal surfaces.

We also calculated the work function of the MgB2 surfaces in terms of the difference between the self consistent potential in the vacuum and the fermi level. As listed in Table 1, the B- termnated surface gives a work function of 5.95 eV, while the Mg- termnated surface is 4.25 eV. This result indicates that the electrons on the B-terminated surface are more stable than Mg- terminated surface.

The scanning tunneling microscopy (STM) is a widely used tool in surface research. Here we simulated the STM images for the MgB2 surfaces using the Tersoff and Hamann theory . By assuming an asymptotically spherical tip and taking the limit of small applied bias voltage, the tunneling current was reduced to the local density of states (LDOS) of the surface at the point probed by the tip:

$$I(x,y)\rho (x,y)=\underset{i}{}|\mathrm{\Phi }_i(x,y)|^2\delta (E_iE_F)(1)$$

We found while the simulated images are not sensitive to the sign and value of the bais voltages, they depend on strongly the distance between the tip and sample. Fig. 4 shows some simulated images with different tip-sample distances at +0.5 V. From these figures, one can see that at the Mg-terminated surface, the STM images show a ”bright-dark” transition. At a short distance, the bright area of the image is corresponding to Mg sites in the surface layer. At a long distance, the bright area is changed to the B sites of the second surface layer. This reversal contrast of the STM images at different tip heights can be understood by Eq.(1). In Eq.(1), the tunneling current is determined by the space and energy windows simultaneously. At the Mg-terminated surface, the energy contributions to the tunneling current mainly come from the B layer while the surface Mg layer gives the most space contributions when the tip is close to the surface.

In summary, we have studied the structural and electronic properties of the B- and Mg-terminated MgB2 (0001) surfaces. The surface relaxations are found to be small. The surface bands are all along the bulk bands. For B-terminated surface, both pσ and pπ surface bands are exist, but for Mg- terminated there is only a pπ surface band. Compared with the bulk, both the two surfaces are found to increase the total DOS at the Fermi level. The superconductivity of the MgB2 surfaces is found to be somewhat strengthened. The work function is predicted to be 5.95 and 4.25 eV for the B- and Mg-terminated surfaces respectively. The simulated STM images are found to be sensitive to the tip-sample distances. For the Mg-terminated surface we even observed an image reversal for different tip-sample distances.

We thank Dr. D.M. Chen of the Rowland Institute for Science for many helpful discussions. This work was partially supported by the National Project for the Development of Key Fundamental Sciences in China (G1999075305), by the National Natural Science Foundation of China, by the Foundation of Ministry of Education of China, and by the Foundation of the Chinese Academy of Science. The HPCC, NSC, and SC&CG Laboratory of USTC are acknowledged for computational facilities.