Temperature-dependent ideal strength and stacking fault energy of fcc Ni: a first-principles study of shear deformation

Variations of energy, stress, and magnetic moment of fcc Ni as a response to shear deformation and the associated ideal shear strength (τ(IS)), intrinsic (γ(SF)) and unstable (γ(US)) stacking fault energies have been studied in terms of first-principles calculations under both the alias and affine shear regimes within the {111} slip plane along the <112> and <110> directions. It is found that (i) the intrinsic stacking fault energy γ(SF) is nearly independent of the shear deformation regimes used, albeit a slightly smaller value is predicted by pure shear (with relaxation) compared to the one from simple shear (without relaxation); (ii) the minimum ideal shear strength τ(IS) is obtained by pure alias shear of {111}<112>; and (iii) the dissociation of the 1/2[110] dislocation into two partial Shockley dislocations (1/6[211] + 1/6[121]) is observed under pure alias shear of {111}<110>. Based on the quasiharmonic approach from first-principles phonon calculations, the predicted γ(SF) has been extended to finite temperatures. In particular, using a proposed quasistatic approach on the basis of the predicted volume versus temperature relation, the temperature dependence of τ(IS) is also obtained. Both the γ(SF) and the τ(IS) of fcc Ni decrease with increasing temperature. The computed ideal shear strengths as well as the intrinsic and unstable stacking fault energies are in favorable accord with experiments and other predictions in the literature.     

Critical scattering and pionic instabilities in heavy ion collisions

We investigate the effect of collective instabilities in heavy ion collisions. The focus is on critical scattering phenomena associated with pionic instabilities. The decay rate Γ of excited many-body systems is calculated in RPA. Γ is shown to give the rate of spontaneous “phonon” pair production. We express Γ as a sum of a collective, Γ_col, and a scattering, Γ_scat, rate. Γ_col is the pair production rate of phonons in unstable states. In the case of pionic instabilities, Γ_col is the condensation rate of π⁺π^? and π⁰π⁰ pairs into unstable states. Γ_scat is the pair production rate of phonons in the particle-hole excitation region and gives the two-body scattering rate in the medium. An effective (density-dependent) two-body cross section is obtained. The difference between critical scattering of external particles in a system near equilibrium and that of constituents of systems far from equilibrium is investigated. A model calculation suggests the existence of pionic instabilities in heavy ion collisions. Growth rates of unstable modes and the effective cross sections displaying critical scattering are calculated. Finally, we estimate Γ_scat and Γ_col.     

Convection and cracking stability of spheres in general relativity

In the present paper we consider convection and cracking instabilities as well as their interplay. We develop a simple criterion to identify equations of state unstable to convection, and explore the influence of buoyancy on cracking (or overturning) for isotropic and anisotropic relativistic spheres. We show that a density profile \(\rho (r)\), monotonous, decreasing and concave , i.e. \(\rho ' < 0\) and \(\rho '' < 0\), will be stable against convection, if the radial sound velocity monotonically decreases outward. We also studied the cracking instability scenarios and found that isotropic models can be unstable, when the reaction of the pressure gradient is neglected, i.e. \(\delta \mathcal {R}_p = 0\); but if it is considered, the instabilities may vanish and this result is valid, for both isotropic and anisotropic matter distributions.     

The thermodynamic properties and special features of spectra of elementary excitations of unstable valence Sm-and Ce-based compounds

The experimental data on the spectra of elementary excitations measured by inelastic neutron scattering and on the heat capacity and the coefficient of thermal expansion are used to analyze the correlation between the spectral characteristics of the electron and phonon subsystems and the special features of the temperature dependence of the thermodynamic properties of a number of unstable valence Sm-and Ce-based compounds. The anomalous behavior of the thermodynamic properties of these compounds is defined by the special features of their phonon and electron (4f and conduction electrons) spectra. The rearrangement of the 4f-electron spectrum as a result of temperature variation plays a decisive part in the formation of temperature dependences of the heat capacity and the coefficient of thermal expansion of unstable valence systems.     

Brillouin scattering investigation of paraelectric KH2PO4 under applied uniaxial stress

The Brillouin scattering spectra of KH₂PO₄ under an applied uniaxial stress have been studied in the neighborhood of the ferroelectric transition. Dependence of shear acoustic phonon on the uniaxial stress is similar to dependence on electric field. The acoustic phonon is overdamped near T_c, but become underdamped under the applied shear stress. In the case of ΔT(= T — T_c) < ～ 0.05 K, application of stress caused a transition not to have any soft acoustic phonon.     

Surface phonon calculations for noble metals: Comparison with he-surface scattering experiments

We evaluate the surface phonon dispersion relations of Ag(111) and Au(111) within a force constants parametrization of the bu?k dynamics. By changing the surface force constants we are able to explain all the salient features appearing in the experimental time of flight spectra of a 7.9 meV He beam. The parallel momentum Q has been considered along the [11?0] and [112?] directions of the surface Brillouin ozne. We show that the peaks of the time of flight spectra are related to the Rayleigh wave, to the pseudo Rayleigh wave and to a new resonance of longitudinal character.     

Two-dimensional perturbations in a scalar model for shear banding

We present an analytical study of a toy model for shear banding, without normal stresses, which uses a piecewise linear approximation to the flow curve (shear stress as a function of shear rate). This model exhibits multiple stationary states, one of which is linearly stable against general two-dimensional perturbations. This is in contrast to analogous results for the Johnson-Segalman model, which includes normal stresses, and which has been reported to be linearly unstable for general two-dimensional perturbations. This strongly suggests that the linear instabilities found in the Johnson-Segalman can be attributed to normal stress effects.     

Instabilities in diamond under high shear stress

We investigate, through first-principles calculations, lattice instabilities induced in diamond by the application of high shear stresses. For shear stresses as low as 95 GPa a lattice instability will occur, leading to graphitelike layered structures. This effect is highly anisotropic. The reversal of the direction of the applied shear forces may cause a change of 80 GPa in the shear stress value at which the instability develops. The same reversal also causes different bonds to be broken, resulting in a drastic change in the orientation of the resulting graphitelike structures. We also find that an additional compressive stress of 50 GPa along the (111) direction does not eliminate the shear-induced instability.     

The origin of lattice instability in bcc tungsten under triaxial loading

Abstract

Stability of ideal bcc tungsten crystal under triaxial tensile loading was explored from first principles using an analysis of both elastic and dynamic stability. The triaxial stress state was considered as a superposition of axial and biaxial transverse stresses. The region of attainable stresses which was delimited using the computed tensile stress maxima was marginally reduced by occurrence of soft phonons in the crystal lattice. While, under purely hydrostatic tension, the crystal was predicted stable up to 48 GPa, greater magnitude of a differential stress reduced the value of a mean (hydrostatic) stress associated with first phonon instabilities to about 35 GPa. This value is rather close to that recently determined in experiment. Computed phonon spectra were successfully verified with the help of atomistic models of microscopic lattice deformation.     

Raman spectroscopy of optical phonons as a probe of GaN epitaxial layer structural quality

We report on Raman scattering measurements of all Raman-active phonons in wurtzite and zinc blende structure GaN epilayers grown on GaAs (001), GaAs (111)A, and GaAs (111)B oriented substrates by means of molecular beam epitaxy (MBE). Raman spectra are taken from these epilayers at room temperature and 77 K in backscattering geometry. The measured values of the phonon frequencies are in agreement with other studies and with lattice dynamic calculations of phonon modes in GaN zinc blende and wurtzite structures. We show that crystal quality is much better in samples grown on GaAs (111) substrates than in samples grown on GaAs (001) substrates. The observation of disorder-activated modes gives information about sample quality. Comparison of the spectra from different thickness epilayers shows that the GaN is more highly disordered close to the substrate, particularly for the (001) substrates. Received 16 July 1999     

Phonon dispersion of quasi-freestanding graphene on Pt(111)

High-resolution electron energy loss spectroscopy has been used to probe phonon dispersion in quasi-freestanding graphene epitaxially grown on Pt(111). Loss spectra clearly show different dispersing features related to both acoustic and optical phonons. The present results have been compared with graphene systems which strongly interact with the substrate, i.e. the nearly-flat monolayer graphene (MLG)/Ni(111) and the corrugated MLG/Ru(0001). We found that the phonon dispersion of graphene/Pt(111) reproduces well the behavior of pristine graphite. This could be taken as an indication of the negligible interaction between the graphene sheet and the underlying Pt substrate. The softening of out-of-plane modes observed for interacting graphene/metal interfaces does not occur for the nearly-free-standing graphene/Pt(111).     

Phonon spectra of clean and Ni-terminated diamond (111) surfaces: An ab-initio study

The phonon densities of states (ph-DOSs) of clean and Ni-terminated C(111) surfaces with 1 × 1 and 2 × 1 surface structures were investigated using ab-initio density functional perturbation theory. The ph-DOSs showed vibrational spectra associated with the surface structures of C(111) and Ni/C(111). Further analyses of various surface phonon modes were performed to identify vibrational features involving the surface atoms of C(111) and Ni/C(111). These features provide important information for experimentally verifying the formation of a diamond bulk-like structure at Ni/C(111), as suggested in a previous study.     

Relaxation and 1/f noise in phonon systems

This paper examines the relationships that exist between low-frequency fluctuations of the rate of dissipation in nonequilibrium thermodynamic systems and higher-order multitime statistical moments of equilibrium noise. In particular, it studies the relationships between internal friction fluctuations in the phonon system being excited and low-frequency fluctuations of Raman scattering of light in an equilibrium phonon system. We show that both processes are related to strong fluctuations in the phase diffusion rate and the relaxation of phonon modes generated, in turn, by the exponential instability of the dynamical paths of the system. Zh. éksp. Teor. Fiz. 111, 2086–2098 (June 1997)     

Surface phase transitions induced by electron mediated adatom-adatom interaction

We propose that the indirect adatom-adatom interaction mediated by the conduction electrons of a metallic surface is responsible for the sqrt[3]xsqrt[3]<==>3x3 structural phase transitions observed in Sn/Ge (111) and Pb/Ge (111). When the indirect interaction overwhelms the local stress field imposed by the substrate registry, the system suffers a phonon instability, resulting in a structural phase transition in the adlayer. Our theory is capable of explaining all the salient features of the sqrt[3]xsqrt[3]<==>3x3 transitions observed in Sn/Ge (111) and Pb/Ge (111), and is in principle applicable to a wide class of systems whose surfaces are metallic before the transition.     

Electronic Raman scattering and the electron–phonon interaction in YB6

Electronic Raman scattering in YB₆ and in its structural and electronic analog LaB₆ has been studied in the temperature range of 10–730 K. The experimental spectra have been compared to those calculated on the basis of ab initio band structures with renormalization owing to the electron–phonon interaction. Good agreement between the calculation and experiment for LaB₆ has been obtained throughout the entire temperature range. This allows the determination of the coupling constant λ _ep = 0.25. To satisfactorily describe the spectra of electronic light scattering in YB₆, it is necessary to introduce an additional electron relaxation channel. In this case, the estimate of the electron–phonon coupling constant λ _ep is no more than 0.4; for this reason, a high superconducting transition temperature cannot be explained only by the phonon mechanism.     

Phonon contribution to the shear viscosity of a superfluid Fermi gas in the unitarity limit

We present a detailed analysis of the contribution of small-angle Nambu–Goldstone boson (phonon) collisions to the shear viscosity, η$\eta$, in a superfluid atomic Fermi gas close to the unitarity limit. We show that the experimental values of the shear viscosity coefficient to entropy ratio, η/s$\eta /s$, obtained at the lowest reached temperature can be reproduced assuming that phonons give the leading contribution to η$\eta$. The phonon contribution is evaluated considering 1↔2$1\leftrightarrow 2$ processes and taking into account the finite size of the experimental system. In particular, for very low temperatures, T?0.1T_F$T?0.1T_F$, we find that phonons are ballistic and the contribution of phonons to the shear viscosity is determined by the processes that take place at the interface between the superfluid and the normal phase. This result is independent of the detailed form of the phonon dispersion law and leads to two testable predictions: the shear viscosity should correlate with the size of the optical trap and it should decrease with decreasing temperature. For higher temperatures the detailed form of the phonon dispersion law becomes relevant and, within our model, we find that the experimental data for η/s$\eta /s$ can be reproduced assuming that phonons have an anomalous dispersion law.     

Comment on Eliashberg's free energy of a strong-coupling metal

We derive in the Migdal-Eliashberg approximation new formulas for the free energy, entropy, and specific heat of conduction electrons coupled to phonons. Analytic results in terms of standard functions are obtained for Einstein phonons, and the calculation for realistic phonon spectra is reduced to simple, weighted integrals over Eliashberg's spectral function ² F(). Our derivation requires a careful analysis of the range of validity of the Midgal-Eliashberg approximation which leads to some insight into the problem of lattice instabilities induced by a strong electron-phonon coupling.     

Raman scattering in intermediate valent SmB6

We have measured the Raman spectra of intermediate valent (IV) SmB₆ and compared it to LaB₆ and EuB₆. Beside the three high energy Raman active phonons we found additional features in the spectra. Most prominent is a peak at 172 cm^-1 for SmB₆, at 214 cm^-1 for LaB₆ and at ～220 cm^-1 for EuB₆. The spectra are analysed in terms of defect induced phonon excitations yielding a weighted phonon density of states. The softening of the line in IV SmB₆ compared to the other hexaborides is unusual since even in the trivalent MB₆ compounds the Raman active phonon modes normally are at lower frequencies than in semiconducting, divalent samples. This phonon softening is explained in analogy with the phonon anomalies in other IV compounds like Sm_1?xY_xS and TmSe.     

Phonon anomalies and martensitic transitions in bcc materials

The general systematics of phonon spectral anomalies are considered for materials with bcc and B2 structures. In a model of central pair-wise interactions, it is shown that anomalies on the TA₂ branch at =1/3 (211), the LA phonon branch at =2/3 (111), and on the TA branch at =1/2 (111) arise simultaneously with the softening of the shear elastic moduli C' and C₄₄. The TA phonon anomaly at =1/3 (110) is not due to softening of the elastic moduli, but rather is due to the long range nature of the pair-wise or multiparticle interaction. A model is proposed for the nucleation of the martensitic phase for B2 compounds, the distinctive feature of which is a consideration of the softening of the shear moduli, which is modulated by lattice relaxation around ordering defects, along with the possibility of additional defect ordering near the transition.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, No. 10, pp. 31–39, October, 1993.