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# Hydrogen-enhanced local plasticity in aluminum: an ab initio study

## Abstract

Dislocation core properties of Al with and without H impurities are studied using the Peierls-Nabarro model with parameters determined by ab initio calculations. We find that H not only facilitates dislocation emission from the crack tip but also enhances dislocation mobility dramatically, leading to macroscopically softening and thinning of the material ahead of the crack tip. We observe strong binding between H and dislocation cores, with the binding energy depending on dislocation character. This dependence can directly affect the mechanical properties of Al by inhibiting dislocation cross-slip and developing slip planarity.

The mechanical properties of solids are not only a function of their intrinsic atomic structure, but also of the environment in which they exist. Small amounts of impurity atoms in the environment can drastically change the response of a solid to external loading. Hydrogen embrittlement is one of the most important and well-studied processes of environmental degradation of materials. After over a century of studies, the definitive mechanism of H embrittlement still remains unknown although significant progress has been made toward developing a detailed understanding of the problem. Three general mechanisms for H embrittement have been proposed: (1) Formation of a hydride phase; (2) H-enhanced local plasticity; and (3) H-induced grain boundary weakening . The underlying atomic processes and the relative importance of the three mechanisms, however, remain uncertain and controversial. In this paper, we study a key aspect of H embrittlement, referred to as H-enhanced local plasticity (HELP) , which has attracted much attention recently. There seems to be overwhelming evidence that plasticity is a fundamental contributor to H embrittlement of virtually all susceptible metals and alloys, including Al, the model material we consider in this paper . The most dramatic experimental observation is that H increases dislocation mobility significantly under constant stress. This H-enhanced mobility is observed for screw, edge and mixed dislocations as well as for isolated dislocations and dislocation tangles . Other important experimental results include the observations of slip planarity  and strong binding between H and dislocation cores .

In contrast to the vast body of experimental evidence, theoretical studies of the HELP mechanism are scarce. To our knowledge, the only theoretical investigation of the HELP mechanism is based on finite-element modeling of elastic interactions among dislocations in the presence of H . Although this approach was able to explain the H-enhanced dislocation mobility through the H-induced “elastic shield” effect, it completely ignores the effects of H on dislocation core structure and contains no information for the relevant atomic processes, which are critical for a complete understanding of the phenomenon. The purpose of our work is to provide a comprehensive understanding of the aforementioned experimental results based on an ab initio theoretical framework, which hopefully can set the stage for an atomistic theory of H embrittlement.

In this paper, we have used the recently developed Semidiscrete Variational Peierls-Nabarro (SVPN) model  with ab initio determined $`\gamma `$-surfaces  and elastic constants. This approach has been shown to predict reliable dislocation core properties by comparing its predictions to direct atomistic simulations based on the same force law as that used for the $`\gamma `$-surface calculations . The uniqueness of the approach when combined with ab initio calculations for the energetics is that it produces essentially an atomistic simulation for dislocation core properties without suffering from the uncertainties associated with empirical potentials. For example, atomistic simulations based on EAM potentials predict that dislocations in Al will dissociate into partials , while experimentally no such dissociation is observed , a discrepancy which can be traced to the fact the EAM potentials underestimate the intrinsic stacking fault energy .

In the SVPN approach, the equilibrium structure of a dislocation is obtained by minimizing the dislocation energy functional

$$U_{disl}=U_{elastic}+U_{misfit}+U_{stress}+Kb^2\mathrm{ln}L,$$
(1)
with respect to the dislocation displacement density . The $`\gamma `$-surface determined from ab initio calculations enters the equation through the $`U_{misfit}`$ term. We identify the dislocation configuration-dependent part of the elastic energy and the misfit energy as the core energy, $`U_{core}=U_{elastic}+U_{misfit}`$, while the configuration-independent part of the elastic energy $`Kb^2\mathrm{ln}L`$ is excluded because it is irrelevant in the variational procedure and it has no contribution to the dislocation core structure. The response of a dislocation to an applied stress is achieved by the minimization of the energy functional at the given value of the applied stress. An instability is reached when an optimal solution for the density distribution no longer exists, which is manifested numerically by the failure of the minimization procedure to convergence. The Peierls stress is then defined as the critical value of the applied stress giving rise to this instability.

In order to study the interaction between H and dislocations, we have carried out ab initio calculations of the $`\gamma `$-surface with H placed at interstitial sites of the Al lattice. Specifically, we have used a large supercell containing six Al layers in the  direction with four atoms per layer to simulate a low concentration of H impurity ($``$ 4 at.%). Two sets of calculations were performed with H placed at the octahedral and the tetrahedral sites in Al. The ab initio calculations are based on the pseudopotential  plane-wave method with the generalized gradient approximation to the exchange-correlation functional . A kinetic energy cutoff of 12 Ry for the plane-wave basis is used and a $`k`$-point grid consisting of (8,8,4) divisions along the reciprocal lattice vectors is sampled for the Brillouin zone integration. In our calculations, the H atom is allowed to relax freely according to the Hellmann-Feynman force acting on it while Al atoms are restrained to move only along the  direction. Volume relaxation is performed for each sliding distance to minimize the tensile stress on the supercell. Table I lists the various stacking fault energies obtained for the pure Al and the Al+H systems. Although the octahedral site is more stable for H without sliding, the energy for the tetrahedral site can be lower for certain sliding vectors. Therefore the energies in Table I and Fig. 1 are given with respect to the lowest values of the two sites for each sliding. From Table I we find that H decreases the energy of the various stacking faults by up to 50%, which could change dislocation properties significantly. For example, one can predict that dislocations would be emitted more easily from a crack tip when H is present based on the lowering of the unstable stacking fault energy along the \[1$`\overline{2}`$1\] direction . In fact, this prediction is in accordance with atomistic simulations for Ni, where dislocations are found to be emitted more rapidly from a crack tip in the presence of H .

The $`\gamma `$-surface for both the pure Al and the Al+H systems is shown in Fig. 1(a) and (b) respectively. The energy along various high symmetry directions is determined from ab initio calculations while the rest of the $`\gamma `$-surface is obtained by fitting a symmetrized polynomial basis, which guarantees the correct rotational symmetry of the $`\gamma `$-surface on the (111) plane. Comparing the two $`\gamma `$-surfaces, we find an overall reduction in energy in the presence of H. In order to understand how H affects the elastic properties of Al, we also calculate the various elastic constants for both the pure Al and the Al+H systems using ab initio approaches. We used a smaller unit cell with only four Al atoms and one H impurity to facilitate these calculations, and find that, even at such a high concentration of H, the prelogarithmic elastic energy factors entering the model  change only by a few percent at most .

Having determined all the necessary parameters that enter the model, we can start to investigate the core properties for various dislocations in Al. We have studied screw (0), 30, 60 and edge (90) dislocations. The Peierls stress for these dislocations is shown in Table II. We find that the Peierls stress, which is the minimum stress to move a stationary dislocation, is reduced by more than an order of magnitude in the presence of H. Moreover this H-enhanced mobility is observed for screw, edge and mixed dislocations, which is compatible with the experimental results. Not only is our calculation the first successful attempt to explain HELP associated with individual dislocation behavior, it also invalidates the perception that the only plausible explanation of HELP must be based on elastic interactions among dislocations and that dislocation-lattice interaction is not important . On the contrary, we find the dislocation-lattice interaction to be very important and that the dislocation core structure is responsible for the observed H-enhanced dislocation mobility. Our result, however, does not exclude the possibility that dislocation-dislocation interactions do play a role in HELP.

Other important experimental results that any theory of H embrittlement must explain are the observed H trapping in dislocation cores and the H-induced slip planarity. To this end, we have calculated the energetics of dislocations for the pure Al and the Al+H systems. The results are shown in Table II. We remind the reader that $`E_{core}`$ listed here is only the displacement density dependent part of the total energy, excluding the large positive elastic term $`Kb^2\mathrm{ln}L`$ which renders the total energy positive . The binding energy of H is defined as the difference between dislocation core energies with and without the presence of H. From these results we find that there is strong binding between H and dislocation cores and that H is attracted (trapped) to dislocation cores to lower the core energies. More importantly, we find that the binding energy is a function of dislocation character, with edge dislocations having the greatest and screw dislocations having the lowest binding energy, respectively. For a mixed dislocation, we find that the binding energy increases with the amount of edge component. These results have significant consequences for the experimentally observed inhibition of cross-slip and slip planarity in the presence of H. Experiments show that in the presence of H slip is confined to the primary slip plane and dislocation cross-slip is restricted, which leads to the observed slip planarity. On the other hand, removal of H from the sample allows a dislocation segment on the primary plane to reorient towards the screw orientation and to complete the cross-slip precess . It was believed from the experimental evidence that any process, such as cross-slip, that increases the screw component length at the expense of the edge component will be made more difficult by the presence of H . Our results for the binding energy of H in dislocation cores are the key for understanding these experimental observations: Since the edge dislocation has twice the binding energy as the screw, it will cost much more energy for an edge dislocation in the presence of H to transform to a screw dislocation in order to cross-slip. In the same vein, it costs more energy for a mixed dislocation to transfer its edge component to a screw dislocation for cross-slip. In other words, H can stabilize the edge component of a mixed dislocation and inhibit the dislocation cross-slip process, leading to the observed slip planarity. It is also interesting to point out that our results for the binding energy of H are in qualitative agreement with those from atomistic simulations of H in Ni, where the binding energies of H to edge dislocations and screw dislocations are found to be 0.12 eV and 0.09 eV per H atom, respectively .

To further understand these results, we calculate the displacement density for the various dislocations which is presented in Fig. 2. We find that although the intrinsic stacking fault energy is reduced by almost 40% in the presence of H, dislocations are not dissociated into partials . This result is important because it discredits the argument that the observed restriction of cross-slip may result from the increased separation of partials due to the reduction of the stacking fault energy . In fact, our result is consistent with the experimental findings that no widely spaced dislocation partials were ever observed in TEM studies of Al containing large concentrations of H . Therefore, we believe that the observed slip planarity and restriction of cross-slip is due to the strong binding between H and the edge component of dislocations, not only for Al, but possibly also for other metals .

Based on the experimental observations and the results we obtained in this study, we identify the following processes which we believe could lead to the H-induced fracture: (a) H is attracted to crack tips: Application of external stress produces local concentration of tensile stress in the vicinity of cracks, which attracts H since H prefers to stay in slightly enlarged interstitial sites. (b) Thinning and softening: These segregated H impurities at the crack tip can facilitate dislocation generation and enhance dislocation mobility, which will lead to extensive plastic deformation in front of the crack, causing thinning and softening of the material ahead the crack. (c) Lowering fracture stress: The thinning and softening processes, along with the localization of slip due to the inhibition of cross-slip, allow the crack to propagate at lower stress levels, prior to general yielding away from the crack tip. Although our calculations concern Al, we believe that the results are also applicable to other metals. Furthermore we should point out that the above processes are not likely to be the only mechanism operating in H embrittlement , but are the most relevant processes based on HELP theory.

In summary, we have studied the interaction of interstitial H with dislocations in Al using the SVPN model with ab initio determined parameters. We find that H can lower the Peierls stress of dislocations by more than an order of magnitude, strongly supporting the HELP model. We also find there is a strong binding of H to dislocation cores and that the binding energy is a function of dislocation character. Our findings explain the experimentally observed restriction of the cross-slip process and slip planarity in the presence of H. The dislocations do not dissociate into partials even though the intrinsic stacking fault energy is reduced by 40% in the presence of H. Finally, based on the results of our calculations, we identify the processes which could lead to H embrittlement.

The work at California State University Northridge was supported by Grant No. DAAG55-97-1-0093 from the US Army Research Office. The work at Harvard University was supported by Grant No. F49620-99-1-0272 from the US Air Force Office for Scientific Research. We would like to thank Daniel Orlikowski for useful discussions.


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# Ultra-High Energy Cosmic Rays: A Probe of Physics and Astrophysics at Extreme Energies

## Extragalactic Sources and the “GZK Cutoff”

Interactions with the omnipresent 2.7 Kelvin cosmic microwave background radiation (CMB), which is a thermal relic of the big bang, limit the attenuation length of the highest energy particles to less than about 50 megaparsecs (Mpc). For example, in the rest frame of a nucleon of energy $`E\begin{array}{c}>\hfill \\ \hfill \end{array}E_{th}`$ the CMB will appear as a background of $`\gamma `$rays of sufficiently high energy to allow the production of pions. The threshold energy is given by

$$E_{th}=\frac{m_\pi (m_N+m_\pi /2)}{\epsilon }6.8\times 10^{19}\left(\frac{\epsilon }{10^3\mathrm{eV}}\right)^1\mathrm{eV},$$
(2)
where $`m_N`$ and $`m_\pi `$ are the nucleon and pion mass, respectively, and $`\epsilon 10^3`$eV is a typical CMB photon energy. For $`E\begin{array}{c}>\hfill \\ \hfill \end{array}E_{th}`$ the nucleon will loose a significant part of its energy on a length scale of $`l_\pi 1/(\sigma _\pi n_{\mathrm{CMB}})20`$Mpc, where $`n_{\mathrm{CMB}}422\mathrm{cm}^3`$ is the number density of CMB photons, and the pion production cross section $`\sigma _\pi 100\mathrm{mbarn}=10^{25}\mathrm{cm}^2`$. Nuclei and $`\gamma `$rays have similar energy loss distances due to photodisintegration and electron-positron pair production on the CMB, respectively . Therefore, if the CR sources were all at cosmological distances (i.e. several thousand Mpc away), the energy spectrum would exhibit a depletion of particles above a few $`10^{19}`$eV, the so-called Greisen-Zatsepin-Kuzmin (GZK) cutoff. Since the data do not confirm such a cutoff  (see Fig. 2), an astrophysical origin would require the sources to be within about 100 Mpc. The only way to avoid this conclusion without invoking as yet unknown new physics is that charged particles accelerated in sources at much larger distances give rise to a secondary neutrino beam which can propagate unattenuated. This neutrino beam has to be sufficiently strong to produce the observed UHECRs within 100 Mpc by electroweak (EW) interactions with the relic neutrino background, the neutrino analogue of the CMB . However, this requires extremely powerful sources and local relic neutrino overdensities that hardly seem consistent with commonly accepted ideas about cosmic structure formation . In addition, to avoid excessive fluxes at lower energies, the sources have to be nearly opaque to $`\gamma `$rays and nucleons .

## The Maximal Acceleration Energy Problem

Evaluating the maximum energy estimates in Eq. (1) for known astrophysical objects demonstrates that only very few such objects seem capable of accelerating charged particles up to a few $`10^{20}`$eV . In our Galactic neighbourhood, pulsars with magnetic fields larger than $`10^{12}`$G satisfy the criterion Eq. (1) for iron nuclei. But it remains to be seen if energy losses in the dense pulsar environment do not considerably decrease the maximum energy . Another interesting but highly speculative suggestion is the acceleration of particles to such energies in ultrarelativistic jets from bipolar supernovae in our Galaxy . In general, Galactic sources tend to predict UHECR arrival directions correlated with Galactic structures, which is not seen in the data (see below). Possible extragalactic accelerators include AGN, radio galaxies , shock waves associated with large scale structure formation , and possibly $`\gamma `$ray bursts. AGN are numerous enough, but are unlikely to reach the requisite energies, due to strong energy losses in the intense radiation fields of the cores. Hot spots in the jets of radio galaxies are sufficiently tenuous to avoid excessive energy losses, and extend up to kpc scales. With fields in the milli Gauss regime they meet the requirement Eq. (1) and synchrotron observations even seem to require the presence of protons up to $`10^{21}`$eV in these objects . The main problem is that such objects are rare . Gamma-ray bursts, another as yet not understood enigma of astrophysics, have been observed to occur with a rate of about one burst within 100 Mpc (the maximal source distance for nucleons) per 100 years, each emitting up to $`10^{54}`$ergs in $`\gamma `$rays (depending on the unknown amount of beaming) within a few seconds. Therefore, if $`\gamma `$ray bursts are to explain the few dozens of UHECRs observed within the past few decades above the GZK cutoff, they have to meet the following requirements: They must emit at least as much energy in the form of UHECRs as in $`\gamma `$rays in the MeV range , the UHECRs must be charged, and their arrival times must be spread out by at least a few hundred years. The latter requires large scale magnetic fields stronger than about $`10^{10}`$G on Mpc scales .

## Angular Distributions and Missing Counterparts

The seeming isotropy on large angular scales (with a possibly significant interesting clustering on degree scales) of arrival directions up to the highest energies  leaves only two possibilities for the source locations: Either there must be many nearby sources, at least one close to each arrival direction. Sufficiently powerful astrophysical accelerators which meet the above criteria are rare and should easily be detected within 100 Mpc, but no convincing source candidates have been found . Or, alternatively, there are only very few nearby sources which then requires strong deflection in Galactic and/or extragalactic magnetic fields within a few Mpc propagation length. Eq. (1) shows that this requires fields of at least $`10^7`$G on Mpc scales. Such high field strengths are indeed expected to be localized in sheets and clusters of galaxies, but are hard to measure directly . These values are also close to upper limits established from independent observations such as the frequency dependent Faraday rotation of the polarization of radio emission from distant sources in intervening magnetic fields .

Whether the expected distribution and strength of magnetic fields associated with large scale galaxy structure are consistent with UHECR spectra and angular distributions is currently under investigation . As an example , Fig. 3 shows predictions for the distribution of arrival times and energies, the sky averaged spectrum, and the angular distribution of arrival directions in Galactic coordinates. In this scenario the UHECR sources are continuously distributed according to the matter density in the Local Supercluster, following an idealized pancake profile with scale height of 5 Mpc and scale length 20 Mpc, with no sources within 2 Mpc from the observer. All sources inject an $`E^{2.4}`$ proton spectrum up to $`10^{22}`$eV. The square of the magnetic field has a Kolmogorov spectrum with a maximal field strength $`B_{\mathrm{max}}=5\times 10^7`$G in the plane center, and also follows the matter density. The observer is within 2 Mpc of the Supergalactic Plane whose location is indicated by the solid line in the lower panel and at a distance $`d=20`$Mpc from the plane center. This example demonstrates the two major points of scenarios with large scale fields up to a micro Gauss: First, a steepening of the UHECR spectrum in the diffusive regime below $`10^{20}`$eV may help to explain the observed spectrum at least down to $`10^{19}`$eV with only one source component . It is not clear, however, if the predicted flux is high enough above $`10^{20}`$eV. Second, the predicted sky distribution may still not be isotropic enough unless the sources are not strongly correlated with the large scale galaxy structure.

Generally, magnetic fields down to $`10^{11}`$G can leave observable imprints on UHECR arrival time, energy and direction distributions . This may also help to make progress in the question of “magnetogenesis”, the origin of galactic and cosmological magnetic fields, which likely have been seeded in the early Universe .

The enigma of UHECR origin is in a certain way opposite to the dark matter problem: Dark matter is expected to exist because of cosmological reasons  but has not been found yet, whereas UHECRs above the GZK cutoff were not expected to exist but are convincingly observed! In recent years this challenge triggered many theoretical proposals for the origin of these highest energy particles in the Universe, as well as new experimental projects and the study of new detection concepts. We first summarize the experimental activities.

## Pioneering Experiments and New Detection Concepts

Above $`10^{14}`$eV, the showers of secondary particles created by interactions of the primary CRs in the atmosphere are extensive enough to be detectable from the ground. In the most traditional technique, charged hadronic particles, as well as electrons and muons in these EAS are recorded by detecting the Cherenkov light that they emit when passing through water tanks, or by using scintillation counters. Apart from earlier experiments that were operative between the 1960s and 1980s , this technique is used by the largest operating ground array, the Akeno Giant Air Shower Array (AGASA) near Tokyo, Japan, covering an area of roughly $`100\mathrm{km}^2`$ with about 100 detectors of a few meters in size, mutually separated by about $`1`$km . Given a flux of about one particle per km2 per century above $`10^{20}`$eV (see Fig. 2), the detection rate for such particles is less than one per year with such an instrument. The ground array technique allows one to measure a lateral cross section of the shower profile and to estimate the energy of the shower-initiating primary particle from the density of secondary charged particles.

EAS can also be detected via the virtually isotropic fluorescence emission of the air nitrogen that they excite. A system of mirrors and photomultipliers in the form of an insect’s eye can be used to track the longitudinal development of EAS. This technique was first used by the Fly’s Eye detector  and will be part of several future projects on UHECR detection (see below). The primary energy can be estimated from the total fluorescence yield and the longitudinal shower shape contains information about the primary composition. Comparison of CR spectra measured with the ground array and the fluorescence technique indicate systematic errors in energy calibration that are generally smaller than $``$ 40% .

An upscaled version of the old Fly’s Eye experiment, the High Resolution Fly’s Eye detector already takes data in Utah, USA . Taking into account a duty cycle of about 10% (a fluorescence detector requires clear, moonless nights), this instrument will collect events above $`10^{17}`$eV at a rate about 10 times larger than for the old Fly’s Eye. Another project utilizing the fluorescence technique is the Japanese Telescope Array  which is currently in the proposal stage. If approved, its collecting power will also be about 10 times that of the old Fly’s Eye above $`10^{17}`$eV. The largest project presently under construction is the Pierre Auger Giant Array Observatory  planned for two sites, one in Mendoza, Argentina and another in Utah, USA for maximal sky coverage. Each site will have a $`3000\mathrm{km}^2`$ ground array. The southern site will have about 1600 particle detectors (separated by 1.5 km each) overlooked by four fluorescence detectors. The ground arrays will have a duty cycle of nearly 100%, leading to detection rates about 30 times as large as for the AGASA array, i.e. about 50 events per year above $`10^{20}`$eV. About 10% of the events will be detected by both the ground array and the fluorescence component and can be used for cross calibration and detailed EAS studies. The detection energy threshold will be around $`10^{18}`$eV.

An old idea envisages to detect EAS in the Earth’s atmosphere from space. This would provide an increase by another factor $`50`$ in collecting power compared to the Pierre Auger Project, i.e. an event rate above $`10^{20}`$eV of up to a few thousand per year. Two concepts are currently being studied, the Orbiting Wide-angle Light-collector (OWL)  in the USA and the Extreme Universe Space Observatory (EUSO)  in Europe of which a prototype may fly on the International Space Station.

Space-based detectors would be especially suitable for detection of very small event rates such as those caused by neutrino primaries which rarely interact in the atmosphere due to their small interaction cross sections. This disadvantage for the detection process is at the same time a blessing since it makes these elusive particles reach us unattenuated over cosmological distances and from very dense environments where all other particles (except gravitational waves) would be absorbed. Giving rise to showers typically starting deep within the atmosphere, they are also easy to distinguish from other primaries. Besides detection from space, several other concepts are currently under study. These include detection of near-horizontal air showers with ground arrays , and detection of radio pulses emitted by neutrino induced electromagnetic showers within large effective volumes (see Ref.  for more details).

All these experimental concepts aim at probing existing theoretical concepts on the yet unknown origin of the highest-energy particles in the Universe or discovering new physics at energies unreachable in the laboratory. Let us now give an idea of what may be in store in terms of new physics.

## Relics from the Early Universe

The apparent difficulties of bottom-up acceleration scenarios discussed earlier motivated the proposal of the “top-down” scenarios, where UHECRs, instead of being accelerated, are the decay products of certain sufficiently massive “X” particles produced by physical processes in the early Universe. Furthermore, particle accelerator experiments and the mathematical structure of the Standard Model of the weak, electromagnetic and strong interactions suggest that these forces should be unified at energies of about $`2\times 10^{16}`$GeV ($`1`$GeV$`=10^9`$eV) , 4-5 orders of magnitude above the highest energies observed in CRs. The relevant “Grand Unified Theories” (GUTs) predict the existence of X particles with mass $`m_X`$ around this GUT scale. If their lifetime is comparable or larger than the age of the Universe, they would be dark matter candidates and their decays could contribute to UHECR fluxes today, with an anisotropy pattern that reflects the expected dark matter distribution. However, in many GUTs supermassive particles are expected to be very short lived and thus have to be produced continuously if their decays are to give rise to UHECRs. This can only occur by emission from topological defects which are relics of cosmological phase transitions that could have occurred in the early Universe at temperatures close to the GUT scale. Topological defects necessarily occur between regions that are causally disconnected, such that the orientation of the order parameter associated with the phase transition can not be communicated between these regions and thus will adopt different values. Examples are cosmic strings (similar to vortices in superfluid helium), magnetic monopoles, and domain walls (similar to Bloch walls separating regions of different magnetization in a ferromagnet). The defect density is consequently given by the particle horizon in the early Universe and their formation can by analogy even be studied in solid state experiments where the expansion rate of the Universe corresponds to the quenching speed that is applied to induce the transition . The defects are topologically stable, but in the case of GUTs time dependent motion can lead to the emission of GUT scale X particles.

It is interesting to note that one of the prime cosmological motivations to postulate inflation, a phase of exponential expansion in the early Universe , was to dilute excessive production of “dangerous relics” such as topological defects and superheavy stable particles. However, right after inflation, when the Universe reheats, phase transitions can occur and such relics can be produced in cosmologically interesting abundances, and with a mass scale roughly given by the inflationary scale. This scale is fixed by the CMB anisotropies to $`10^{13}`$GeV . The reader will notice that this mass scale is not far above the highest energies observed in CRs, thus motivating a connection between these primordial relics and UHECRs which in turn may provide a probe of the early Universe!

Within GUTs the X particles typically decay into jets of particles whose spectra can be well estimated within the Standard Model. Before reaching Earth, the injected spectra are reprocessed by interactions with the low energy photon backgrounds such as the CMB, and magnetic fields present in the Universe (see Ref.  for details). Fig. 4 shows a typical example for the UHECR spectrum expected in top-down scenarios: The observed flux is reproduced above $`3\times 10^{19}`$eV; at lower energies where the Universe is transparent to nucleons, bottom-up mechanisms could explain the spectrum without significant problems. The X particle sources are not necessarily expected to be associated with astrophysical objects, but their distribution has to be sufficiently continuous to be consistent with observed angular distributions.

The most characteristic features are visible in Fig. 4: Electromagnetic cascades induced by interactions of the injected particles with the low energy photon backgrounds lead to a strong contribution to the diffuse $`\gamma `$ray flux between 30 MeV and 100 GeV, close to the flux measured by the EGRET detector flown on board the Compton $`\gamma `$ray Observatory satellite . The energy content in these $`\gamma `$rays is comparable to the one in the ultra-high energy neutrino flux which should be detectable with next generation experiments (see Fig. 4). The neutrino flux is hardly influenced by subsequent interactions, and thus directly represents the decay spectrum. In bottom-up scenarios neutrinos can only be produced as secondaries and for sources transparent to the primary nucleons the neutrino flux must be considerably smaller . This can also serve as a discriminator between the top-down and bottom-up concepts. Finally, top-down models predict a significant $`\gamma `$ray component above $`10^{20}`$eV, whereas nucleons would dominate at lower energies. This will be a strong discriminator as experiments will improve constraints on UHECR composition which currently seem to favor nucleons .

Besides some uncertainties in the shape and chemical composition of the spectrum, possibly the most significant shortcoming of top-down scenarios is their lack of predictivity concerning the absolute flux normalization. At least, the moderate rate of 10 decays per year in a spherical volume with radius equal the Earth-Sun distance, the rate necessary to explain the UHECR flux, is not in a remote corner of parameter space for most scenarios: Dimensional and scaling arguments imply that topological defects release X particles with an average rate at cosmic time $`t`$ of

$$\dot{n}_X(t)=\kappa m_X^pt^{4+p},$$
(3)
where the dimensionless parameters $`\kappa `$ and $`p`$ depend on the specific top-down scenario . For example, hybrid defects involving cosmic strings have $`p=1`$ and normalization of predicted spectra both at EGRET energies and around $`10^{20}`$eV, as shown in Fig. 4, leads to $`\kappa m_X10^{13}10^{14}`$GeV. For $`\kappa 1`$, the resulting mass scale is again close to the inflation and GUT scales!

## New Primary Particles and New Interactions

A possible way around the problem of missing counterparts in the framework of acceleration scenarios is to propose primary particles whose range is not limited by interactions with the CMB. The only established candidate is the neutrino. More speculatively, one could propose as yet undiscovered neutral particles which, according to Eq. (2), would have a higher GZK threshold if they are more massive than nucleons. In fact, in supersymmetric extensions of the Standard Model, new neutral hadronic bound states of light gluinos with quarks and gluons, so-called R-hadrons with masses in the 10 GeV range, have been suggested . However, this possibility seems difficult to reconcile with accelerator constraints . Magnetic monopoles and their bound states  as well as superconducting string loops  similarly have the advantage of not being degraded significantly by interactions with the CMB and can be efficiently accelerated. The main problematic issues with these primaries are the spectra, the atmospheric shower profiles, and (for non-relativistic monopoles) the arrival direction distributions. For example, the latter should show correlations with Galactic structures which are not observed. We will therefore here mostly focus on neutrinos.

To rescue the bottom-up scenario, the particle propagating over extragalactic distances, be it a neutrino or a new massive neutral hadron has to be produced in interactions of a charged primary which is accelerated in a powerful astrophysical object. In comparison to EAS induced by nucleons, nuclei, or $`\gamma `$rays, the accelerator can now be located at cosmological distances. The cost of this conceptual advantage is an increase of the necessary charged primary energy to $`\begin{array}{c}>\hfill \\ \hfill \end{array}10^{22}`$eV due to losses caused by the expansion of the Universe (redshift) and in the production of the secondary. These scenarios predict a correlation between UHECR arrival directions and sources at cosmological distances. Possible evidence for an angular correlation of events above the GZK cutoff with compact radio quasars at several thousand Mpc distance is currently being debated . Only a few more events could settle the question!

Neutrino primaries have the advantage of being established particles. Unfortunately, within the Standard Model their interaction cross section with nucleons, $`\sigma _{\nu N}`$, falls short of producing ordinary air showers by about five orders of magnitude, with significant ramifications for their detection, as mentioned above. However, at (squared) center of mass (CM) energies $`s`$ above the EW scale, corresponding to $`10^{15}`$eV in the nucleon rest frame, this cross section has not been measured. Field theory constraints on the growth at higher energies based on unitarity are relatively weak . Neutrino induced air showers above $`10^{15}`$eV may therefore rather directly probe new physics beyond the EW scale, if it leads to enhanced cross sections.

One theoretical possibility consists of a large increase in the number of degrees of freedom above the EW scale . A specific implementation of this idea is provided by scenarios with additional large compact dimensions and a string or quantum gravity scale $`M_s`$TeV ($`=10^{12}`$eV). This concept has recently received much attention in the literature  because it may imply unification of all forces in the TeV range, not far above the scale of EW interactions. This scenario would avoid the “hierarchy problem” between the EW scale $`100`$GeV and the Planck scale $`10^{19}`$GeV of gravity. The cross sections within such scenarios have not been calculated from first principles yet, but several arguments based on unitarity lead to estimates that can very roughly be parametrized by

$$\sigma _{\mathrm{new}}\frac{4\pi s}{M_s^4}10^{27}\left(\frac{M_s}{\mathrm{TeV}}\right)^4\left(\frac{E}{10^{20}\mathrm{eV}}\right)\mathrm{cm}^2.$$
(4)
In the last expression we specified to a neutrino of energy $`E`$ hitting a nucleon at rest. A neutrino would typically start to interact in the atmosphere for $`\sigma _{\nu N}\begin{array}{c}>\hfill \\ \hfill \end{array}10^{27}\mathrm{cm}^2`$, i.e. in the case of Eq. (4) for $`E\begin{array}{c}>\hfill \\ \hfill \end{array}10^{20}`$eV, assuming $`M_s1`$TeV, a value consistent with lower limits from accelerator experiments  and astrophysical constraints . The neutrino therefore becomes a primary candidate for the observed UHECR events. Cross sections of the form Eq. (4) would predict the average atmospheric column depth of the first interaction point of neutrino induced EAS to depend linearly on energy. This signature should easily be distinguishable from the logarithmic scaling expected for nucleons, nuclei, and $`\gamma `$rays.

Independent of theoretical arguments, the UHECR data can be used to put constraints on neutrino cross sections at energies not accessible in the laboratory: The Fly’s Eye experiment has not seen any air showers developing deep in the atmosphere and has put a limit on their rate  (see Fig. 4). The existence of a secondary neutrino flux from the decay of pions produced in UHECR interactions with the CMB (marked “$`N\gamma `$ in Fig. 4) then implies that $`\sigma _{\nu N}`$ cannot be larger than the Standard Model cross section by more than a factor $`10^3`$ between $`10^{18}`$eV and $`10^{20}`$eV . This conclusion can only be avoided if UHECRs do not have an extragalactic origin or if $`\sigma _{\nu N}`$ is comparable to hadronic cross sections, giving rise to normal EAS. The projected sensitivity of future experiments such as the Pierre Auger Observatories and the space based satellite projects (see Fig. 4) indicate that these cross section limits could be improved by up to four orders of magnitude.

Probably the most radical proposition concerns a violation of one of the basic symmetry principles of modern field theory such as Lorentz invariance. Such violations can kinematically prevent energy loss processes such as pion production at high Lorentz factors . A reliable experimental determination of source distances and primary composition could confirm such symmetry violations or constrain them possibly more strongly than accelerator experiments .

## Conclusions

UHECRs attest to perhaps the most energetic processes in the Universe. They are not only messengers of astrophysics at extreme energies, but may also open a window to particle physics beyond the Standard Model as well as probing processes occurring in the early Universe at energies close to the GUT scale. Furthermore, complementary to other methods such as Faraday rotation measurements, UHECRs can be used to probe the poorly known large scale cosmic magnetic fields and their origin. There seems to be no single convincing theoretical model for the UHECR origin yet and thus the solution to this problem will strongly depend on detailed measurements of energy distributions, arrival directions and times, and composition. The scientific community eagerly awaits the arrival of several large scale experiments under construction or in the proposal stage.

## Figure Captions

Fig. 1: The CR all-particle spectrum observed by different experiments above $`10^{11}`$eV (from Ref  with permission). The differential flux in units of events per area, time, energy, and solid angle was multiplied with $`E^3`$ to project out the steeply falling character. The “knee” can be seen at $`E4\times 10^{15}`$eV, and the “ankle” at $`E5\times 10^{18}`$eV.

Fig. 2: Same as Fig. 1, but focusing on the high energy end above $`10^{17}`$eV (from Ref  with permission). The “ankle” is again visible at $`E5\times 10^{18}`$eV.

Fig. 3: The UHECR distribution of arrival times and energies (top), the sky averaged spectrum (middle, with 1 sigma error bars showing combined data from the Haverah Park , the Fly’s Eye , and the AGASA  experiments above $`10^{19}`$eV), and the sky distribution in Galactic coordinates (bottom, with color scale showing the intensity per solid angle) in the bottom-up scenario with sources in the local Supercluster of galaxies explained in the text. 20000 proton trajectories for 4 magnetic field realizations each were calculated. The cross-over from the diffusive regime below $`2\times 10^{20}`$eV to the regime of rectilinear propagation at the highest energies is clearly visible in the two upper panels.

Fig. 4: All particle spectra for a top-down model involving the decay into two quarks of non-relativistic X particles of mass $`10^{16}`$ GeV, released from homogeneously distributed topological defects. Lower panel: The fluxes of the “visible” particles, nucleons and $`\gamma `$rays. 1 sigma error bars are as in Fig. 3 (see also Fig. 2). Also shown are piecewise power law fits to the observed charged CR flux below $`10^{19}`$eV, the measurement of the diffuse $`\gamma `$-ray flux between 30 MeV and 100 GeV by the EGRET instrument , as well as upper limits on the diffuse $`\gamma `$ray flux from various experiments at higher energies (see Ref.  for more details). Upper panel: Neutrino fluxes. Shown are experimental neutrino flux limits from the Fly’s Eye  and other experiments as indicated (see Ref.  for details), as well as projected neutrino sensitivities of the Pierre Auger Project  (for electron and tau neutrinos separately) and the proposed space based OWL  concept. For comparison also shown are the atmospheric neutrino background (hatched region marked “atmospheric”), and neutrino flux predictions for a model of AGN optically thick to nucleons (“AGN”), and for UHECR interactions with the CMB  (“$`N\gamma `$”, dashed range indicating typical uncertainties for moderate source evolution). The top-down fluxes are shown for electron-, muon, and tau-neutrinos separately, assuming no (lower $`\nu _\tau `$-curve) and maximal $`\nu _\mu \nu _\tau `$ mixing (upper $`\nu _\tau `$-curve, which would then equal the $`\nu _\mu `$-flux), respectively.


text:
# Two-frequency shell-model calculations for 𝑝-shell nuclei

## I Introduction

The $`p`$-shell nuclei have long been the subject of theoretical interest. The first shell-model study of these nuclei was performed by Cohen and Kurath in 1965 . In this work, which has been a point of reference for later studies, a successful description of the $`p`$-shell nuclei was given by taking 4He as a closed core and letting the valence nucleons occupy the $`0p`$ shell. The fifteen matrix elements of the two-body interaction and the two single-particle energies were determined by making a least-squares fit to selected observed energy levels. ¿From then on, several other shell-model calculations have been performed in the $`0p`$ model space employing different kinds of effective interactions \[2-5\]. It should be mentioned that the calculations of Ref.  represent the first attempt to use a realistic effective interaction for these light nuclei.

In recent years, the study of $`p`$-shell nuclei has become a subject of special interest owing to the discovery of new aspects of their structure. One main result has been the observation for some neutron-rich nuclei, such as 6He and 11Li, of abnormally large interaction and reaction cross-sections . These nuclei have a very small one- and two-neutron separation energy and have been described as having a halo structure , namely an extended neutron distribution surrounding a tightly bound inner core.

During the last decade substantial progress in computational techniques has set the stage for more ambitious calculations of the structure of light nuclei. As regards shell-model studies, calculations in a $`(0+2)\mathrm{}\omega `$ model space have been performed in the early 1990s \[9-11\]. More recently, larger multi-$`\mathrm{}\omega `$ spaces have been used . In particular, large-basis no-core calculations have been carried out  making use of an effective interaction derived from the Reid 93 nucleon-nucleon ($`NN`$) potential. Alternatively, there has been a variety of studies in terms of clusters (see Ref.  for a comprehensive list of references). In this context, three-body model approaches aimed at describing the structure of halo nuclei have been developed .

To end this brief review of the various approaches to the study of $`p`$-shell nuclei, the quantum Monte Carlo calculations of Refs.  should be mentioned. Within this approach properties of nuclei with $`A8`$ are calculated directly from bare two-nucleon and three-nucleon forces.

A new approach, the two-frequency shell-model (TFSM), has been recently proposed in Refs. . Within the TFSM, the model space effective interaction $`V_{\mathrm{eff}}`$ is derived from the free $`NN`$ potential by way of a $`G`$-matrix folded diagram method. Its peculiar feature consists in calculating the $`G`$ matrix in a space composed of harmonic oscillator wave functions with two different oscillator constants, $`\mathrm{}\omega _{\mathrm{in}}`$ and $`\mathrm{}\omega _{\mathrm{out}}`$, for the core and the valence orbits, respectively (the length parameters $`b_{\mathrm{in}}`$ and $`b_{\mathrm{out}}`$ will be also used from now on, with $`b=(\mathrm{}/m\omega )^{1/2}`$). Note that $`b_{\mathrm{out}}`$ is chosen substantially larger than $`b_{\mathrm{in}}`$. This idea reflects the fact that the valence nucleons in $`p`$-shell nuclei are spatially more extended than those of the core. Actually, these nuclei may be thought of as a 4He nucleus with loosely attached outer nucleons. This feature may be taken into account by including several major shells in the ordinary one-frequency shell model. We shall see that the TFSM, allowing different length parameters for the valence and core orbits, provides a simple and effective alternative. It may be interesting to mention that, albeit in quite different contexts, this idea was also considered in two earlier works .

The outline of the paper is as follows. In Sec. I the derivation of the effective interaction from a realistic $`NN`$ potential is described. Our results are presented and compared with the experimental data in Sec. III. Sec. IV contains a summary of our conclusions.

## II Derivation of the effective interaction

Here, we describe how to derive the effective interaction from a realistic $`NN`$ potential $`V_{NN}`$ within the framework of the TFSM.

As usual, one starts from a nuclear many-body problem of the form $`H\mathrm{\Psi }_\mu =E_\mu \mathrm{\Psi }_\mu `$ with $`H=T+V_{NN}`$, where $`T`$ denotes the kinetic energy. This many-body problem can be formally reduced  to a model space (usually referred to as the $`P`$-space) problem of the form

$$H_{\mathrm{eff}}P\mathrm{\Psi }_\mu =E_\mu P\mathrm{\Psi }_\mu ;H_{\mathrm{eff}}=H_0+V_{\mathrm{eff}},$$
(1)
where the eigenvalues $`E_\mu `$ are a subset of the eigenvalues of the original Hamiltonian in the full space, $`\mu =1,2\mathrm{}d`$, with $`d`$ denoting the dimension of the $`P`$ space. In Eq. (1) $`V_{\mathrm{eff}}`$ is the model-space effective interaction and $`H_0=T+U`$ the unperturbed Hamiltonian, $`U`$ being an auxiliary potential introduced to define a convenient single-particle (sp) basis. This is chosen to be a harmonic oscillator potential. Note that our $`P`$ space is defined in terms of the eigenfunctions of $`H_0`$.

The model-space effective interaction $`V_{\mathrm{eff}}`$ may be written  as a folded-diagram series

$$V_{\mathrm{eff}}=\widehat{Q}\widehat{Q}^{^{}}\widehat{Q}+\widehat{Q}^{^{}}\widehat{Q}\widehat{Q}\widehat{Q}^{^{}}\widehat{Q}\widehat{Q}\widehat{Q}\mathrm{},$$
(2)
where $``$ denotes a generalized fold, and $`\widehat{Q}^{^{}}`$ and $`\widehat{Q}`$ represent the $`\widehat{Q}`$-box, composed of irreducible valence-linked diagrams. $`\widehat{Q}^{}`$ is obtained from $`\widehat{Q}`$ by removing first-order diagrams. Because of the strong repulsive core contained in all modern $`NN`$ potentials, as a first step we need to derive the model-space $`G`$-matrix corresponding to the chosen $`V_{NN}`$, and then calculate the $`\widehat{Q}`$-box from irreducible diagrams with $`G`$-matrix vertices. The Brueckner $`G`$-matrix is defined by the integral equation

$$G(\omega )=V+VQ_2\frac{1}{\omega Q_2TQ_2}Q_2G(\omega ),$$
(3)
where $`\omega `$ is an energy variable, $`T`$ is the two-nucleon kinetic energy and $`V`$ represents the $`NN`$ potential. $`Q_2`$ is a two-body Pauli exclusion operator, whose complement $`P_2=1Q_2`$ defines the space within which the $`G`$ matrix is calculated. The role of $`Q_2`$ in Eq. (3) is to prevent double counting, namely the intermediate states allowed for $`G`$ must be outside of the $`P_2`$ space. Note that our $`G`$ matrix has orthogonalized plane-wave functions as intermediate states while the operator $`Q_2`$ is defined in terms of harmonic oscillator wave functions as

$$Q_2=\underset{\mathrm{all}ab}{}Q(ab)|abab|,$$
(4)
where $`Q(ab)=0`$, if $`bn_1`$, $`an_3`$, or $`bn_2`$, $`an_2`$, or $`bn_3`$, $`an_1`$, and $`Q(ab)=1`$ otherwise. The boundary of $`Q_2`$ is specified by the three numbers $`n_1`$, $`n_2`$, and $`n_3`$, each representing a sp orbit (the orbits are numbered starting from the bottom of the oscillator well). In particular, $`n_1`$ is the number of orbits below the Fermi surface of the doubly magic core, $`n_2`$ fixes the orbit above which the passive sp states start, and $`n_3`$ denotes the limit of the $`P_2`$ space.

It should be noted that in the calculation of $`G`$ the space of active sp states, i.e. the levels between $`n_1`$ and $`n_2`$, may be different from the model space within which $`V_{\mathrm{eff}}`$ is defined. Several arguments for choosing the former larger than the latter are given in Ref. . Generally, $`n_2`$ is fixed so as to include two major shells above the Fermi surface. In this paper, we consider the $`p`$-shell nuclei with 4He as a core, thus we have $`n_1=1`$. Then we take $`n_2=6`$ so as to include all the five orbits of the $`p`$ and $`sd`$ shells above the Fermi surface. As regards $`n_3`$, it should be infinite, but in practice it is chosen to be a large but finite number. Namely, calculations are performed for increasing values of $`n_3`$ until numerical results become stable. For the present case, we have found that a choice of $`n_3=21`$ turns out to be quite adequate.

¿From the above it is clear that the reaction matrix $`G`$ depends on the space $`P_2`$ and will be different for different choices of this space. In the TFSM approach the $`P_2`$ space is defined in terms of harmonic oscillator wave functions with two different length parameters $`b_{\mathrm{in}}`$ and $`b_{\mathrm{out}}`$, the former for the inner core orbits and the latter for the outer valence orbits. As already discussed in the Introduction, this choice, with $`b_{\mathrm{out}}`$ larger than $`b_{\mathrm{in}}`$, allows us to give an appropriate description of the $`p`$-shell nuclei.

The presence of the Pauli operator $`Q_2`$ adds considerable difficulty to the calculation of the above $`G`$-matrix. However, an accurate treatment of it can be carried out using a matrix inversion method . With this method, the exact solution of the $`G`$-matrix equation (3) reads

$$G=G_F+\mathrm{\Delta }G,$$
(5)
where the “free” $`G`$ matrix is

$$G_F(\omega )=V+V\frac{1}{\omega T}G_F(\omega ),$$
(6)
and the Pauli correction term $`\mathrm{\Delta }G`$ is given by

$$\mathrm{\Delta }G(\omega )=G_F(\omega )\frac{1}{e}P_2\frac{1}{P_2[1/e+(1/e)G_F(\omega )(1/e)]P_2}P_2\frac{1}{e}G_F(\omega ),$$
(7)
where $`e=\omega T`$.

The central ingredient for calculating the above $`G`$ matrix are the matrix elements of $`G_F`$ within the $`P_2`$ space. As there is no Pauli projection operator for $`G_F`$, the calculation of its momentum space ($`k`$-space) matrix elements is relatively easy and has been carried out using the standard momentum-space matrix inversion method . Similarly we have calculated the $`k`$-space matrix elements of $`1/eG_F`$, $`G_F1/e`$ and $`1/eG_F1/e`$. For shell model calculations, however, we need the matrix elements of these operators between oscillator basis wave functions. In our two-frequency approach, sp wave functions of two different length parameters are employed, i.e. our basis consists of both $`\varphi _n^{\mathrm{in}}`$ and $`\varphi _n^{\mathrm{out}}`$, the oscillator wave functions with length parameters $`b_{\mathrm{in}}`$ and $`b_{\mathrm{out}}`$, respectively. As a consequence, we also have to calculate matrix elements such as $`\varphi _1^{\mathrm{in}}\varphi _2^{\mathrm{out}}|G_F|\varphi _3^{\mathrm{out}}\varphi _4^{\mathrm{out}}`$.

To calculate matrix elements of the above type, a standard procedure is to first transform the wave functions to the RCM (relative and center of mass) representation. For the above matrix element, the two sp wave functions in the ket $`|\varphi _3^{\mathrm{out}}\varphi _4^{\mathrm{out}}`$ have identical length parameters. While the RCM transformation for this state can be easily carried out using the well-known Moshinsky transformation brackets, this is more complicated for the bra $`\varphi _1^{\mathrm{in}}\varphi _2^{\mathrm{out}}|`$, as the two sp wave functions have different length parameters. We have overcome this difficulty by expanding $`\varphi ^{\mathrm{in}}`$ in terms of $`\varphi ^{\mathrm{out}}`$ or $`viceversa`$. By way of illustration, for the above case we have expanded the bra $`\varphi _1^{\mathrm{in}}\varphi _2^{\mathrm{out}}|`$ as

$$\varphi _1^{\mathrm{in}}\varphi _2^{\mathrm{out}}|=\underset{n=0,N}{}C_{1,n}\varphi _n^{\mathrm{out}}\varphi _2^{\mathrm{out}}|.$$
(8)
With this expansion, the above matrix element becomes a linear combination of $`\varphi _n^{\mathrm{out}}\varphi _2^{\mathrm{out}}|G_F|\varphi _3^{\mathrm{out}}\varphi _4^{\mathrm{out}}`$, which is a one-frequency matrix element and can be readily evaluated. We have found that this expansion can be carried out quite accurately by including only a small number of terms, typically $`N10`$, in Eq. (8). Similarly, we have calculated the mixed-frequency matrix elements of $`1/eG_F`$, $`G_F1/e`$ and $`1/eG_F1/e`$. In this way the $`G`$ matrix of Eq. (5) is finally obtained.

A problem inherent in the TFSM may be mentioned. We must require the sp wave functions $`\varphi _n`$ to form an orthonormal basis. This requirement is usually not satisfied by wave functions of different length parameters. For instance, $`\varphi _{0p_{3/2}}^{\mathrm{in}}`$ is not orthogonal to $`\varphi _{1p_{3/2}}^{\mathrm{out}}`$ when $`b_{\mathrm{in}}`$ is not equal to $`b_{\mathrm{out}}`$. In the present work we consider nuclei with several nucleons in the orbits $`0p_{3/2}`$ and $`0p_{1/2}`$ outside the 4He core. We have used a short length parameter $`b_{\mathrm{in}}`$ for the $`0s_{1/2}`$ orbit and a long length parameter $`b_{\mathrm{out}}`$ for the orbits mentioned above. In the calculation of the Pauli correction terms for the $`G`$-matrix and in the derivation of $`V_{\mathrm{eff}}`$, some higher orbits, such as the $`1s_{1/2}`$ orbit, are also needed. To ensure their orthogonality with the core orbit, we have also used $`b_{\mathrm{in}}`$ for the $`1s_{1/2}`$ and higher $`s`$ orbits ($`b_{\mathrm{out}}`$ is used for all the other higher orbits). We shall further discuss this point later.

Using the above $`G`$ matrix, we can now calculate the $`\widehat{Q}`$-box of Eq. (2). This is done by including the seven first- and second-order irreducibile valenced-linked $`G`$-matrix diagrams , as shown in Fig. 1. After the $`\widehat{Q}`$-box is calculated, $`V_{\mathrm{eff}}`$ is obtained by summing up the folded-diagram series (2) to all orders by means of the Lee-Suzuki iteration method . This last step can be performed in an essentially exact way for a given $`\widehat{Q}`$-box. Note that the $`G`$ matrix is energy dependent in that it depends on the starting energy $`\omega `$. The folded-diagram effective interaction given by Eq. (2) is, however, energy independent .

Before closing this section we should remark that in our derivation of $`V_{\mathrm{eff}}`$ only the calculation of the $`\widehat{Q}`$-box requires certain approximations. In fact, we have neglected its $`G`$-matrix diagrams beyond the second-order ones. In Refs.  and  the role of third-order diagrams was investigated within the framework of standard shell-model calculations. It was shown that for the $`sd`$ nuclei the third-order contributions produce a change of about $`1015\%`$ in the effective interaction, which reduces to only $`5\%`$ or less for heavier nuclei (in this case only the $`T=1`$ matrix elements were investigated). In the TFSM approach one expects these higher-order diagrams to be even smaller. In fact, the contribution of the D7 diagram of Fig. 1, which is a second-order core-polarization diagram and contributes a significant correction to the $`G`$ matrix, is rather small when the length parameter $`b_{\mathrm{out}}`$ becomes significantly larger than $`b_{\mathrm{in}}`$. Diagonal matrix elements of this diagram for the states $`|(p_{3/2})^2;T=1,J=0`$ and $`|p_{3/2}p_{1/2};T=0,J=1`$ are shown in Fig. 2 as a function of the outer length parameter $`b_{\mathrm{out}}`$. This parameter ranges from 1.45 to 2.50 fm while $`b_{\mathrm{in}}`$ is kept fixed at 1.45 fm. The Bonn-A realistic $`NN`$ potential  is used. We see that the diagram D7 is already largely suppressed when $`b_{\mathrm{out}}`$ becomes nearly 2.0 fm. We have also calculated several typical third-order diagrams and have found that their contribution to the matrix elements of $`V_{\mathrm{eff}}`$ decreases by an order of magnitude as $`b_{\mathrm{out}}`$ goes from 1.45 to 2.0 fm. This is a consequence of the fact that increasing $`b_{\mathrm{out}}`$ corresponds to increasing the average distance between the core and valence nucleons, thus reducing the overlap between their wave functions.

We should like to recall that to ensure the orthogonality we have used the same length parameter $`b_{\mathrm{in}}`$ for not only the $`0s_{1/2}`$ but also the $`1s_{1/2}`$ and other $`s`$ orbits. Using $`b_{\mathrm{in}}`$ only for the core $`0s_{1/2}`$ orbit and $`b_{\mathrm{out}}`$ for the other $`s`$ orbits would of course require an orthogonalization procedure, which is numerically more involved than our present treatment. We are currently examining this point.

## III Results and comparison with experiment

Within the framework of the TFSM we have carried out calculations for the $`p`$-shell nuclei with $`A9`$. Results of this study for $`A=8`$ nuclei have already been presented in , together with those obtained in a standard one-frequency shell-model calculation. In these papers comparison between one- and two-frequency calculations has evidenced the merit of the latter approach with respect to the former.

We have assumed that the doubly magic 4He is a closed core and let the valence particles occupy the two orbits $`0p_{3/2}`$ and $`0p_{1/2}`$. As regards the sp spacing between these two levels, we have taken it from the experimental spectrum  of 5He, namely $`ϵ_{1/2}ϵ_{3/2}=4.0`$ MeV, while we have fixed the sp energy $`ϵ_{3/2}`$ at 0.886 MeV, which is the experimental one-neutron separation energy for 5He . It should be noted that the excitation energy of the first $`\frac{1}{2}^{}`$ state in 5He, which is a very broad resonance, has a large error bar ($`\pm 1`$ MeV). The effective interaction has been derived from the Bonn-A free $`NN`$ potential, as described in Sec. II. All results presented in this paper have been obtained by using the OXBASH shell model code .

The $`b_{\mathrm{in}}`$ parameter used for the $`0s_{1/2}`$ orbit was fixed at 1.45 fm , while $`b_{\mathrm{out}}`$ was allowed to vary from 1.45 to 2.50 fm. In Table I we report the experimental ground-state binding energies  for nuclei with $`6A9`$ and compare them with the calculated ones for $`b_{\mathrm{out}}=1.45`$, 1.75, 2.00, 2.25, and 2.50 fm. The theoretical values have been obtained by adding to our calculated ground-state energies the experimental ground-state binding energy  of 4He and the Coulomb contributions taken from Ref. , where they were determined from a least-squares fit to experimental data.

Table I shows that all calculated binding energies decrease as $`b_{\mathrm{out}}`$ increases. This is an obvious consequence of the fact that most matrix elements of $`V_{\mathrm{eff}}`$ become less attractive when increasing $`b_{\mathrm{out}}`$. As regards the comparison with the experimental data, we see that for the two lowest values of $`b_{\mathrm{out}}`$ all binding energies are significantly overestimated by our calculations. A value of $`b_{\mathrm{out}}=2.0`$ fm brings the calculated binding energies for Li isotopes and their corresponding mirror nuclei into good agreement with experiment, the discrepancies ranging from 0.3 to 0.6 MeV. As regards the He isotopes (and their mirror nuclei) a larger value of $`b_{\mathrm{out}}`$ (2.25 fm) is needed to reproduce the experimental energies. On the other hand, by increasing $`b_{\mathrm{out}}`$ from 1.75 to 2.0 fm, the calculated binding energies of 8,9Be and 9B are shifted from 1-2 MeV above to 4-5 MeV below the experimental values. This indicates that the optimum value of $`b_{\mathrm{out}}`$ for these nuclei lies between 1.75 and 2.0 fm. It turns out that it is 1.9 fm.

Note that in the above analysis we have not tried to adjust the value of $`b_{\mathrm{out}}`$ for each nucleus, but have been satisfied with discrepancies of a few hundred keV between experiment and theory. We would like to point out that the optimum value of $`b_{\mathrm{out}}`$ is related to the nuclear binding energy (relative to 4He) per valence nucleon. In fact, this quantity is almost constant for nuclei which require the same value of $`b_{\mathrm{out}}`$. More precisely, it is a few hundred keV for the He isotopes, about 2-4 MeV for the Li isotopes, and 6-7 MeV for 8,9Be and 9B. The same situation occurs for all the corresponding mirror nuclei.

Based on these findings, we have found it appropriate to calculate the spectra and electromagnetic properties of the various nuclei reported in Table I by using the values of $`b_{\mathrm{out}}`$ derived from the above analysis. We have verified that use of values of $`b_{\mathrm{out}}`$ different from the adopted ones leads to an overall worse agreement between experimental and calculated spectra. However, states with $`T>T_z`$ require a separate discussion, which will be given at the end of this Section.

Here we focus attention on 6-8Li and their corresponding mirror nuclei. In Figs. 3-5 we compare the experimental spectra with the calculated ones ($`b_{\mathrm{out}}=2.0`$ fm). While the observed spectra of 7Li and 7Be are quite similar (the only significant difference is the absence of a second $`\frac{7}{2}^{}`$ state in the latter one), the experimental information for 8B is very scanty. For this reason, the following discussion will only concern Li isotopes.

As a general remark, we see that in the considered energy regions our calculations give rise to all the observed levels for each of the three nuclei. However, while for 6Li and 7Li no more levels than the observed ones are predicted by the theory, for 8Li we find several states without an experimental counterpart.

Let us now make some more specific comments on each Li isotope separately. The ground state of 6Li is stable while the first excited state with $`(J^\pi ;T)=(3^+;0)`$ is just above the threshold for breakup into $`\alpha +d`$ and has a narrow width of 24 keV. The other two $`T=0`$ states have, instead, fairly large widths ($`\mathrm{\Gamma }>1000\mathrm{keV}`$). The $`0^+`$ state at 3.6 MeV is the isobaric analog of the ground state in 6He and in 6Be, while the $`2^+`$ state at 5.4 MeV is the analog of the first excited state. ¿From Fig. 3 we see that the first excited state is very well reproduced by the theory. As regards the other two $`T=0`$ states, our calculation overestimates the experimental excitation energies by more than 1 MeV, while the $`(0^+;1)`$ and $`(2^+;1)`$ states are underestimated by about 1.2 and 0.3 MeV, respectively.

The spectrum of 7Li contains the stable ground state with $`(J^\pi ;T)=(\frac{3}{2}^{};\frac{1}{2})`$ and the $`(\frac{1}{2}^{};\frac{1}{2})`$ first excited state, which decays by $`\gamma `$ emission. All other excited states lie above the threshold for breakup into $`\alpha +t`$, but only the $`(\frac{3}{2}^{};\frac{1}{2})`$ at 9.8 MeV is a broad resonance with $`\mathrm{\Gamma }1200\mathrm{keV}`$. The $`T=\frac{3}{2}`$ state at 11.2 MeV with a width of 260 keV is the $`T_z=\frac{1}{2}`$ member of an isobaric quartet. The analog states with $`|T_z|=\frac{3}{2}`$ are the ground states of 7He and 7B, while the member with $`T_z=\frac{1}{2}`$ is the state at 11.0 MeV in 7Be. The quantitative agreement between calculated and experimental excitation energies is very satisfactory for all the levels, the only exceptions being the second $`(\frac{3}{2}^{};\frac{1}{2})`$ state and the $`(\frac{3}{2}^{};\frac{3}{2})`$ state. In fact, the discrepancies are about 1 and 3 MeV for the former and the latter states, respectively, while they are less than few a hundred keV for all the other states.

Turning to 8Li, the ground and first excited state are very stable against the breakup, the former decaying by $`\beta ^{}`$ emission. The second excited state lies just above the threshold for breakup into $`{}_{}{}^{7}\mathrm{Li}+n`$ and is fairly narrow with a width of 33 keV. A number of higher excited states have been identified, some of them with large widths. In particular, the $`(1^+;1)`$ state at 3.2 MeV excitation energy and the $`((3);1)`$ state at 6.1 MeV have widths $`\mathrm{\Gamma }1000\mathrm{keV}`$. The $`(0^+;2)`$ isobaric analog of the 8He ground state occurs at 10.8 MeV with a width less than 12 keV. ¿From Fig. 5 we see that not only the first four calculated levels are in the right order but also the excitation energies are in very good agreement with experiment. Above these levels and up to 6 MeV our calculation predicts four states, three of them without an experimental counterpart. More precisely, we have two $`(2^+;1)`$ states and two states with $`(J^\pi ;T)=(0^+;1)`$ and $`(1^+;1)`$, respectively, while only one experimental level with spin equal to 0 or 1 is available in this energy region. Our calculation suggests that this state, which lies at 5.4 MeV, has $`J^\pi =1^+`$. Between 6 and 8 MeV three levels have been observed, and the same number is predicted by our calculation. Among them only one has a firm spin-parity assignment and can be safely identified with the calculated $`(4^+;1)`$ state, whose excitation energy is only 80 keV larger than the experimental value. As regards the $`((3);1)`$ level and that at 7.1 MeV with unknown spin and parity, we propose the assignment $`(3^+;1)`$ and $`(1^+;1)`$, respectively. In this case, the excitation energy of the latter state is almost exactly reproduced while that of the former one is overestimated by about 1 MeV. Finally, we see that the calculated $`(0^+;2)`$ level lies about 3 MeV below the experimental one.

¿From the above we can conclude that, as regards the binding and excitation energies, the overall agreement between theory and experiment may be considered quite satisfactory. In fact, significant discrepancies occur only for the excitation energies of states with fairly large widths or with $`T>T_z`$. As regards these latter states some comments are in order. The $`(0^+;1)`$, $`(\frac{3}{2}^{};\frac{3}{2})`$, and $`(0^+;2)`$ states in 6Li, 7Li, and 8Li, respectively, are isobaric analogs of the ground states of 6He, 7He, and 8He. The $`(2^+;1)`$ in 6Li is a member of the isospin triplet which is comprised of the first excited state in 6He and in 6Be. At the beginning of this Section, we have shown that for the He isotopes a larger value of $`b_{\mathrm{out}}`$ is required as compared to that adopted for the Li isotopes. We have then found it appropriate to calculate the energies of the $`T>T_z`$ states in Li isotopes by making use of $`b_{\mathrm{out}}=2.25`$ fm. It has turned out that all the new calculated excitation energies (relative to the ground-state energies obtained with $`b_{\mathrm{out}}=2.0`$ fm) go in the right direction largely reducing the discrepancies with the experimental data.

Let us now come to the electromagnetic observables. In Table II the measured moments  together with the $`E2`$ and $`M1`$ transition rates  for 6-8Li and 8B are compared with the calculated values. In our calculations no effective charge has been attributed to the proton and neutron, and use has been made of free gyromagnetic factors. We have also calculated electric and magnetic effective operators including only diagrams first order in $`G`$ . We have found that the results do not significantly differ from those obtained with bare operators. This is not surprising, as our effective operators take essentially into account the core-polaritation effects, which, as pointed out in Sec. II, are largely suppressed for $`b_{\mathrm{out}}`$ significantly larger than $`b_{\mathrm{in}}`$.

From Table II we see that the experimental magnetic moments and the $`B(M1)`$ values are very well reproduced by our calculations. As regards the electric observables, the agreement is not of the same quality. However, while our calculations underestimate the $`E2`$ transition rates as well as the quadrupole moments, they reproduce the signs of the latter quantities (the sign of the the quadrupole moment of 8B has not been measured).

## IV Summary

In this paper, we have described how to calculate, for a chosen free nucleon-nucleon potential, the Brueckner $`G`$ matrix in a space composed of harmonic oscillator wave functions of two different length parameters $`b_{\mathrm{in}}`$ and $`b_{\mathrm{out}}`$, one for the inner core orbits and the other for the outer valence orbits. Using this $`G`$ matrix the model-space effective interaction $`V_{\mathrm{eff}}`$ is then derived within the framework of the folded-diagram method. Starting from the Bonn-A potential we have constructed an effective interaction for the $`0p`$ shell with a $`G`$ matrix corresponding to the space specified by $`b_{\mathrm{in}}=1.45`$ fm for the $`0s`$ core orbit and a longer length parameter $`b_{\mathrm{out}}`$ for all the valence orbits (see Sec. II). The second-order core polarization contribution to the effective interaction turns out to be largely suppressed when $`b_{\mathrm{out}}`$ is sufficently larger than $`b_{\mathrm{in}}`$. We have also calculated some typical third-order diagrams and we have found that, in this situation, they are very small. This shows that the effective interaction can be derived in a very accurate way using the first- and second-order $`G`$-matrix diagrams. Similar suppression of core polarization effects was also observed in our TFSM calculation of electromagnetic observables.

By employing this effective interaction we have performed a shell-model study of nuclei with $`6A9`$. To start with, we have analyzed the dependence of the ground-state binding energies on the value of $`b_{\mathrm{out}}`$. It turned out that the binding energies for all the considered nuclei can be quite satisfactorily reproduced by using three values of $`b_{\mathrm{out}}`$. In particular, we have found that nuclei having about the same nuclear binding energy (relative to 4He) per nucleon require the same value of $`b_{\mathrm{out}}`$. We have then focused attention on the spectra of Li isotopes and their mirror nuclei, which were calculated by using $`b_{\mathrm{out}}=2.0`$ fm. A good overall agreement between theory and experiment is obtained, significant discrepancies existing only for the energies of resonant states with fairly large widths and for states with $`T>T_z`$. As regards the latter, we have shown that they can be better described by making use of a larger value of $`b_{\mathrm{out}}`$ (see discussion in Sec. III). Finally, the electromagnetic observables, calculated using bare operators, were compared with experiment. While the dipole moments and the $`M1`$ transition rates are in remarkably good agreement with the measured values, the experimental electric observables are all underestimated by our calculations. Note that the theoretical values may be brought into agreement with experiment by using an effective proton charge $`e_p^{\mathrm{eff}}=1.5e`$.

To conclude, we have shown that most properties of the $`p`$-shell nuclei can be satisfactorily explained making use of a realistic effective interaction within the framework of the TFSM. As already mentioned in the Introduction, several $`0\mathrm{}\omega `$ shell-model calculations have been performed for these nuclei since the mid 1960s, the most popular one being that of Cohen and Kurath . For all the nuclei considered in the present paper, the agreement with experiment is overall better than that obtained in Ref. . More gratifying, however, is the fact that our study yields results which are comparable to, and in same cases even better than, those obtained from large-basis shell-model calculations. In fact, on the one hand we have obtained an agreement with experiment which is quite similar to that of Ref. , where a complete $`(0+2)\mathrm{}\omega `$ and an empirical effective interaction were used. On the other hand, our calculations give a more satisfactory description of the $`p`$-shell nuclei than that provided by the large-basis no-core shell-model calculations of Ref. , which make use of effective interactions derived from a modern $`NN`$ potential. This indicates that in the TFSM approach most of the effects which are not explicitly taken into account in the model space are included in the effective interaction.

## ACKNOWLEDGMENTS

This work was supported in part by the Italian Ministero dell’Università e della Ricerca Scientifica e Tecnologica (MURST) and by the U.S. DOE Grant No. DE-FG02-88ER40388. NI thanks the European Social Fund for financial support.

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