Phase-field crystals with elastic interactions

We report on a novel extension of the recently introduced phase-field crystal (PFC) method [Elder, Phys. Rev. Lett. 88, 245701 (2002)10.1103/PhysRevLett.88.245701], which incorporates elastic interactions as well as crystal plasticity and diffusive dynamics. In our model, elastic interactions are mediated through wave modes that propagate on time scales many orders of magnitude slower than atomic vibrations but still much faster than diffusive time scales. This allows us to preserve the quintessential advantage of the PFC model: the ability to simulate atomic-scale interactions and dynamics on time scales many orders of magnitude longer than characteristic vibrational time scales. We demonstrate the two different modes of propagation in our model and show that simulations of grain growth and elastoplastic deformation are consistent with the microstructural properties of nanocrystals.     

Temperature dependence of the second-order elastic constants of cubic crystals

A simplified phenomenological theory of the temperature dependence of the second-order elastic constants of crystals is considered. The temperature dependences of the second-order elastic constants are calculated for a series of cubic crystals with various types of predominant chemical bonding. Satisfactory agreement between the calculation results and experimental data is obtained. Fiz. Tverd. Tela (St. Petersburg) 41, 235–240 (February 1999)     

Cuspidal edges for elastic wave surfaces for cubic crystals

The paper deals with a detailed numerical study of the sections of the inverse and ray velocity surfaces for cubic crystals. The figures for the sections of the inverse and ray surfaces by the (001) and (110) planes have been plotted for over 65 crystals and from these, the nature of the cuspidal edges has been discussed. Typical graphs of the inverse and ray surfaces have been given. The parameters characterising the dimensions of the cusps have been tabulated. It is shown that the A-15 compounds exhibit very unusual and interesting wave surfaces at temperatures below superconducting critical temperatures.     

Structural,elastic, and electronic properties of new superhard isotropic cubic crystals of carbon nanotubes

The models of new isotropic cubic crystals of single-layered carbon nanotubes are proposed. The structural, elastic, and electronic properties and the energies of formation of these crystals were calculated using the density functional-based tight binding (DFTB) method. The crystals proposed were found to exhibit extreme compression moduli (550–650 GPa) and a minimum compressibility (0.0018–0.0015 GPa^?1); in this case, the type of conduction of the parent nanotubes was retained. For this reason, the above crystals are of interest for the development of new superhard materials with controllable electrophysical properties.     

Effect of cubic hydrostatic compression on the elastic properties of single crystals of halides of sodium and potassium

Experimental studies (by the ultrasonic pulse method) and theoretical investigations (with the model of polarizable ions) were made of changes in the elastic moduli of single crystals of NaCl, NaBr, NaI, KCl, KBr, and KI in cubic hydrostatic compression in the pressure range up to 10⁸ Pa at a temperature of 298°K. The experimental unit and method of measurement are described. Theoretical values of the derivatives of the elastic moduli with respect to pressure are presented for the compounds studied and are compared with existing empirical data.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 10, pp. 71–75, October, 1985.     

The Eshelby factor for cubic crystals with arbitrary elastic anisotropy

The Eshelby factor for cubic crystals has been calculated for arbitrary anisotropy. One of the two integrations needed could be performed analytically. An expansion up to 4th order in the anisotropy and exact results for special cases are also given.     

Wave velocities in shock-compressed cubic and hexagonal single crystals above the elastic limit

When solids are subjected to high-pressure shock-wave loading, multiple stress waves propagate with velocities dependent upon the elastic and inelastic compressibilities of the solid. The present paper shows that the inelastic or plastic waves in cubic and hexagonal single crystals do not necessarily propagate with the bulk sound speed as they do in isotropic elastic-plastic solids. This result is a consequence of anisotropy in the plastic deformation which depends on the slip plane orientation in the crystal and has important consequences with regard to the determination of compressibilities from shock-wave data. In particular, for wave propagation in the <110> directions of cubic crystals the departure from the bulk velocity can be significant (5–25 per cent). For wave propagation normal to the c-axis in hexagonal crystals, the plastic wave velocity also differs from the bulk sound speed (10–25 per cent). Plastic wave velocities are tabulated for a number of cubic crystals on the basis of the various slip systems common to these materials. The calculated velocities are then compared with experimental data on shock-loaded single-crystal aluminum and sodium chloride.     

Vibrational properties of the adsorbed monolayer on face-centered cubic crystals

Calculations of mean-square displacements 〈u²〉 of the atoms in adsorbed monolayers on fcc crystals are presented and compared with LEED experimental results. This text is restricted to the case of a C(2 × 2) adsorbed layer on a (100) surface [experimental case of Ni(100) with adsorbed sulfur, sodium, cesium or oxygen]. 〈u²〉's perpendicular to and parallel to a (100) surface are calculated for the adsorbed atoms and the atoms of the first surface layer of the crystal. The values obtained are compared with those for a clean (100) surface and the volume of the crystal. Every possibility for force constants between adsorbate and substrate atoms is examined. It is shown that the measurement of 〈u²〉 perpendicular to the (100) surface yields the adsorbate-substrate force constants and that 〈u²〉 parallel to the (100) surface yields the adsorbate-adsorbate force constants.     

Anharmonic interactions of elastic and orientational waves in one-dimensional crystals

Planar oscillations of a chain of dumbbell-shaped particles possessing three degrees of freedom are studied. This system models the dynamics of quasi-one-dimensional crystals consisting of elongated anisotropic molecules. A system of nonlinear differential equations describing the anharmonic interaction of the elastic and orientational waves in the lattice, corresponding to different degrees of freedom of the particles, is constructed assuming a cubic interparticle interaction potential. It is shown that in the low-frequency approximation the system obtained is equivalent to the equations of the moment theory of elasticity, widely employed for describing nonlinear and dispersion properties of layered crystals and phase transformations in alloys. Some types of three-wave collinear interactions are investigated, suggesting the possibility of exciting orientational waves in organic crystals because of their nonlinear interaction with acoustic waves. Fiz. Tverd. Tela (St. Petersburg) 39, 137–144 (January 1997)     

具有立方晶系结构的多晶体材料的弹性常数——Y弹性常数

提出了一个新的物理参量“Ｙ弹性常数”,并阐述了其物理含义.并将其应用于具有立方晶系结构的多晶体材料,推导了立方晶系结构的多晶体材料的Ｙ弹性常数,通过算例与具有立方晶系结构的多晶体材料的X射线弹性常数进行了比较.运用这个Ｙ弹性常数进一步推导出的多晶体材料整体的机械弹性常数的表达式与Krner的研究结果完全符合. 关键词： Y弹性常数 立方晶系 多晶体材料     

Elastic waves in cubic crystals with positive or negative anisotropy of second-order elastic moduli

Elastic waves in cubic crystals are considered. A new classification of cubic crystals is proposed based on their elastic properties. All cubic crystals are shown to be divided into crystals with a positive or negative anisotropy of their second-order elastic moduli. The vibrational-branch spectra of crystals of these two types differ qualitatively in shape. The angular dependences of the polarization vectors are analyzed. The transverse component in quasi-longitudinal vibrations in cubic crystals is shown to be small and can be neglected. The longitudinal component in quasi-transverse modes is not small: its maximum value is 16.5% for Ge and reaches 27% for KCl.     

Theories of elastic properties and elastic waves of equal phase velocities in crystals

A survey is made of pairs of heteronormal planar elastic waves, which can propagate in an unlimited crystal medium and have equal theoretical values of the phase velocity, using Voigt elastic moduli. Such pairs are chosen for which it is possible that the theoretical equality of velocities will be disturbed when using another theory of the elastic properties of crystals with generally different tensors of material constants (for example Kuvshinskij J. V., Aero E. L.: Fiz. tv. tela5 (1963), 2591). In such a case, a comparison of the measured velocities of a suitable pair of waves can help to decide between the two theories. Pairs of waves are found for 12 non-piezoelectric crystal classes. Among such pairs it is easy to find pairs of waves of the same properties for piezoelectric crystal classes.     

Decay kinetic properties of atoms in photonic crystals with absolute gaps

Decay kinetic properties of a two-level atom near the band edges of photonic crystals (PCs) with absolute gaps are studied based on the Green's function expression for the evolution operator. The local coupling strength between the photons and an atom is evaluated by an exact numerical method. It is found that the decay behavior of an excited atom can be fundamentally changed by the variation of the atomic position: Weisskopf-Wigner and non-Weisskopf-Wigner decay phenomena occur at different atomic positions in the PCs as a result of a significant difference in the local coupling strength. Our finding implies that it is possible to engineer the luminescence spectrum by controlling the atomic position.     

超冷钠原子弹性散射特性的精确计算

基于精确的原子之间相互作用势,系统研究了钠原子在超冷温度下的弹性散射特性,精确计算了钠原子间碰撞时的s波散射长度、有效力程、p波散射长度以及束缚态数目等散射参数.超冷温度下单重态和三重态原子间的弹性散射截面主要为s波贡献,随着碰撞能量的增加散射截面有丰富的形状共振出现,计算发现单重态和三重态散射截面分别存在显著的f波和i波形状共振.应用简并内态近似方法获得了超精细态相互作用时的s波散射长度,所得结果与精确值比较符合.     

Influence of the surface on the elastic properties of liquid crystals

A statistical approach including direct correlation functions is applied to study the influence of the surface confining the nematic liquid phase on the Franck elastic coefficients. Specific calculations are made for a model system composed of ellipsoidal molecules interacting by means of the Gay-Berne potential near the interacting surface. Fiz. Tverd. Tela (St. Petersburg) 40, 1356–1359 (July 1998)     

Role of elastic stress in statistical and scaling properties of elastic turbulence

The role of elastic stress in statistical and scaling properties of elastic turbulence in a polymer solution flow between two disks is discussed. The analogy with a small-scale magnetodynamics and a passive scalar turbulent advection in the Batchelor regime is used to explain the experimentally observed statistical properties, the flow structure, and the scaling of elastic turbulence. The emergence of a new length scale, namely, the boundary layer thickness, is observed and studied.