The computation of dynamical moduli of solids under pressure

On the basis of the theory of finite strains, expressions are obtained in general form for the effective adiabatic second order elastic constants of crystals of any symmetry in terms of the isothermal elastic constants of second, third, and higher orders in the free energy decomposition. These expressions are used in the case of crystals of cubic symmetry under hydrostatic conditions to find the elastic wave velocities in mono- and polycrystals, and their pressure dependences. The polycrystal was considered as an isotropic body consisting of a large number of cubic monocrystals. The isotropic elastic constants were calculated from theoretical and experimental results for monocrystals in the Voigt-Reuss-Hill approximation. A method of applying this approximation to thermodynamic effective second order elastic constants is proposed. The results of a computation are compared with data of experiments to measure the sound velocity in polycrystalline NaCl and CsCl specimens under pressures to 100 kbar. The results of this comparison are discussed.Translated from Zhurnal Prikladnoi Mekhaniki i Tekhnicheskoi Fiziki, No. 4, pp. 162–170, July–August, 1972.     

Nonlinear Eulerian thermoelasticity for anisotropic crystals

A complete continuum thermoelastic theory for large deformation of crystals of arbitrary symmetry is developed. The theory incorporates as a fundamental state variable in the thermodynamic potentials what is termed an Eulerian strain tensor (in material coordinates) constructed from the inverse of the deformation gradient. Thermodynamic identities and relationships among Eulerian and the usual Lagrangian material coefficients are derived, significantly extending previous literature that focused on materials with cubic or hexagonal symmetry and hydrostatic loading conditions. Analytical solutions for homogeneous deformations of ideal cubic crystals are studied over a prescribed range of elastic coefficients; stress states and intrinsic stability measures are compared. For realistic coefficients, Eulerian theory is shown to predict more physically realistic behavior than Lagrangian theory under large compression and shear. Analytical solutions for shock compression of anisotropic single crystals are derived for internal energy functions quartic in Lagrangian or Eulerian strain and linear in entropy; results are analyzed for quartz, sapphire, and diamond. When elastic constants of up to order four are included, both Lagrangian and Eulerian theories are capable of matching Hugoniot data. When only the second-order elastic constant is known, an alternative theory incorporating a mixed Eulerian–Lagrangian strain tensor provides a reasonable approximation of experimental data.     

On using many-particle interatomic potentials to compute elastic properties of graphene and diamond

The elastic properties of diatomic crystals are considered. An approach is proposed that permits calculating the elastic characteristics of crystals by using the interatomic interaction parameters specified as many-particle potentials, i.e., potentials that take into account the effect of the environment on the diatomic interaction. The many-particle interaction is given in the general form obtained in the framework of linear elastic deformation. It is shown that, by expanding in series in small deformation parameters, a group of nonlinear potentials frequently used to model covalent structures can be reduced to this general form. An example of graphene and diamond lattices is used to determine how adequately these potentials describe the elastic characteristics of crystals.     

Wave localization in randomly disordered layered three-component phononic crystals with thermal effects

In this paper, the propagation and localization of elastic waves in randomly disordered layered three-component phononic crystals with thermal effects are studied. The transfer matrix is obtained by applying the continuity conditions between three consecutive sub-cells. Based on the transfer matrix method and Bloch theory, the expressions of the localization factor and dispersion relation are presented. The relation between the localization factors and dispersion curves is discussed. Numerical simulations are performed to investigate the influences of the incident angle on band structures of ordered phononic crystals. For the randomly disordered ones, disorders of structural thickness ratios and Lamé constants are considered. The incident angles, disorder degrees, thickness ratios, Lamé constants and temperature changes have prominent effects on wave localization phenomena in three-component systems. Furthermore, it can be observed that stopbands locate in very low-frequency regions. The localization factor is an effective way to investigate randomly disordered phononic crystals in which the band structure cannot be described.     

Electroacoustic waves in piezoelectric crystals: Certain limiting cases

The Christoffel equations for electroacoustic waves in unbounded piezoelectric crystals are solved in the limits of weak and strong electromechanical coupling and for the case where the unstiffened elastic constants satisfy the conditions of elastic isotropy. Lyubimov's proof that piezoelectric stiffening of the elastic constants increases acoustic velocities is extended to cover degenerate modes. It is shown that when the elastic contribution to the stiffened elastic constants is zero, only one acoustic branch survives with a finite velocity. When the unstiffened elastic constants satisfy the conditions of elastic isotropy one of the acoustic branches is unaffected by the piezoelectric stiffening and, moreover, Lyubimov's theorem holds nonperturbatively.     

Piezoelectric study on singularities interacting with interfaces in an anisotropic media

In this work, the singularity problem of a three-phase anisotropic piezoelectric media is studied using the extended Stroh formalism. Based on the method of analytical continuation in conjunction with alternating technique, the general expressions for the complex potentials are derived in each medium of a three-phase anisotropic piezoelectric media. This approach has a clear advantage in deriving the solution to the heterogeneous problem in terms of the solution for the corresponding homogeneous problem. The presented series solutions have rapid convergence which is guaranteed numerically. Stress and electric fields which are dependent on the mismatch in the material constants, the location of singularities and the magnitude of electromechanical loadings are studied in detail. Numerical results demonstrate that the continuity conditions at the interfaces are indeed satisfied and show the effects of material mismatch on the stress and electric displacement fields. The image forces exerted on a dislocation due to the interfaces are also calculated by means of the generalized Peach–Koehler formula.     

Micropolar nematic model for polarized liquid crystals

A micromorphic electroelastic model for polarized liquid crystals is proposed on the basis of a representation of electric multipoles in terms of microdeformation. Nematic liquid crystals are modeled as micropolar continua endowed with intrinsic electric dipole and quadrupole. A nonlinear dimensionless problem for a homogeneous nematic layer is formulated and solved numerically. The existence of a threshold electric potential is discussed, and the corresponding linearized system is also obtained to compare results on small values of deformation and electric field. Differently from common results of the classical continuum approach, asymmetric deformations and electric potentials within the layer are obtained due to the occurrence of non-null intrinsic quadrupole.     

Theory of averaging of elastic fields in media with a monoclinic structure

Conclusions The proposed relations of averaging theory, together with complex Kolosov-Muskhelishvili potentials for isotropic matrices and Lekhnitskii potentials for rectilinearly anisotropic matrices with prismatic fillers, constitute a closed system of equations in the problem of determining the internal fields and the complete set of effective elastic constants of composite media with uniform external static stresses.By combining relations of the averaging theory and well-known solutions of boundary-value problems on the stress-state of an infinite medium with an individual inclusion, we can directly construct the solution of the problem of determining the macroscopic parameters of a composite system with an arbitrary structure.Conformal mapping of the external boundary of the determining element onto a unit circle is an efficient method of calculating contour integrals in averaging theory with a high degree of accuracy.When the initial terms are retained in an expansion of the complex potentials in degrees of inclusion interaction, it is possible to obtain approximate analytic formulas for all of the effective constants. In special cases, these formulas coincide with the asymptotic formulas found from the exact solutions.Institute of Mechanics, Academy of Sciences of the Ukrainian SSR, Kiev. Translated from Prikladnaya Mekhanika, Vol. 23, No. 1, pp. 3–18, January, 1987.     

An elasto-plastic damage constitutive theory and its prediction of evolution of subsequent yield surfaces and elastic constants

Based on pair functional potentials, Cauchy-Born rule and slip mechanism, a material model assembling with spring-bundle components, a cubage component and slip components is established to describe the elasto-plastic damage constitutive relation under finite deformation. The expansion/shrink, translation and distortion of yield surfaces can be calculated based on the hardening rule and Bauschinger effect defined on the slip component level. Both kinematic and isotropic hardening are included. Numerical simulations and predictions under tension, torsion, and combined tension-torsion proportional/non-proportional loading are performed to obtain the evolution of subsequent yield surfaces and elastic constants and compare with two sets of experimental data in literature, one for a very low work hardening aluminum alloy Al 6061-T6511, and another for a very high work hardening aluminum alloy annealed 1100 Al. The feature of the yield surface in shape change, which presents a sharp front accompanied by a blunt rear under proportional loading, is described by the latent hardening and Bauschinger effect of slip components. Further, the evolution law of subsequent yield surfaces under different proportional loading paths is investigated in terms of their equivalence. The numerical simulations under non-proportional loading conditions for annealed 1100 Al are performed, and the subsequent yield surfaces exhibit mixed cross effect because the kinematic hardening and isotropic hardening follow different evolution tendency when loading path changes. The results of non-proportional loading demonstrate that the present model has the ability to address the issue of complex loading due to the introduction of state variables on slip components. Moreover, as an elasto-plastic damage constitutive model, the present model can also reflect the variation of elastic constants through damage defined on the spring-bundle components.     

Theory of capillary viscometers taking into account surface tension effects

The constants of the working equation of capillary viscometers of gravity flow type are no true instrument constants owing to its dependence on the surface tension of the fluid. We have calculated numerically this dependence in the case of Ostwald-Rankine and Ubbelohde type viscometers. In the case of Ubbelohde viscometer with suspended level it is possible to make the surface tension errors lower than 0.01% by suitable choice of the radius of curvature of the suspended level. This radius is calculated for many practical cases.     

类石墨烯二维原子晶体的微态理论模型

基于微态(Micromorphic) 连续介质理论,提出了针对类石墨烯二维原子晶体的新力学模型. 该模型以有限大小的布拉维单胞为基元体,考虑基元粒子的宏观位移和微观变形,依据微态理论基本方程,推导了全局坐标系下模型的主导方程. 然后针对布拉维单胞中含有两个原子的类石墨烯晶体,通过分析单胞中声子振动模式与基元体自由度的关系,获得了微态形式下声子色散关系的久期方程,并根据二维晶体声子色散特性对久期方程进行了简化,进而确定了类石墨烯晶体模型的本构方程. 最后,以石墨烯和单层六方氮化硼为例,利用简化的表达式拟合了它们面内声子色散关系数据,计算了模型材料的常数,石墨烯模型的等效杨氏模量、泊松比分别为1.05 TPa 和0.197,氮化硼分别为0.766 TPa 和0.225,均与已有的实验值相符合.     

Thermoelasticity constants of polycrystals

Exact formulas are derived for the thermoelasticity constants of macroscopically homogeneous polycrystals. A method described earlier [1] is used as the basis. It is assumed that the local parameters form an ergodic homogeneous random field. No restriction is imposed on the degree of anisotropy of the crystals.     

Auxetic mechanics of crystalline materials

In the present paper, we analyze uniaxial deformation of crystals of different systems with negative Poisson’s ratios, known as auxetics. The behavior of auxetic crystals is studied on the basis of extensive knowledge on the experimental values of elastic constants of different crystals, gathered in the well-known Landolt-Börnstein tables. The competition between the anisotropy of crystal structures and the orientation of deformable samples results in the dependence of the elastic characteristics of deformation, such as Young’s modulus and Poisson’s ratio, on the orientation angles. In the special case of a single angle, a large number of auxetics were found among crystals of cubic, hexagonal, rhombohedral, tetragonal, and orthorhombic systems and the character of variations in their response due to changes in orientation was determined.     

Comparison of micromodels describing the elastic properties of diamond

A mechanical model of diatomic crystal lattice with force interaction between atoms and angular interaction between bonds taken into account is proposed. Some relations between the macroscopic moduli of elasticity and the microparameters of the longitudinal rigidity of interatomic bonds and of the angular interaction rigidity are obtained for crystals with diamond lattice. Comparison with experimental data and with other theories describing similar lattices is conducted by using two constants at the microlevel.     

Pair vs many-body potentials: Influence on elastic and plastic behavior in nanoindentation of fcc metals

Molecular-dynamics simulation can give atomistic information on the processes occurring in nanoindentation experiments. In particular, the nucleation of dislocation loops, their growth, interaction and motion can be studied. We investigate how realistic the interatomic potentials underlying the simulations have to be in order to describe these complex processes. Specifically we investigate nanoindentation into a Cu single crystal. We compare simulations based on a realistic many-body interaction potential of the embedded-atom-method type with two simple pair potentials, a Lennard-Jones and a Morse potential. We find that qualitatively many aspects of nanoindentation are fairly well reproduced by the simple pair potentials: elastic regime, critical stress and indentation depth for yielding, dependence on the crystal orientation, and even the level of the hardness. The quantitative deficits of the pair potential predictions can be traced back: (i) to the fact that the pair potentials are unable in principle to model the elastic anisotropy of cubic crystals and (ii) as the major drawback of pair potentials we identify the gross underestimation of the stable stacking fault energy. As a consequence these potentials predict the formation of too large dislocation loops, the too rapid expansion of partials, too little cross slip and in consequence a severe overestimation of work hardening.     

Computer-Aided Modeling of Diamond Crystallization Regions in High-Pressure Apparatus

The coupled nonlinear nonstationary processes of electroheat conduction and thermoplasticity are modeled by the finite-element method (FEM) with regard for phase transitions in materials. As a practical application, a procedure for computer modeling spontaneous crystallization regions for diamond crystals of various habits in a high-pressure apparatus is developed with allowance for the dependence of the physical properties of the material on temperature, pressure, and phase concentration. The volumes of the crystallization regions of diamond crystals with cubic, cuboctahedral, and octahedral habits are calculated for varying heating power     

ELASTIC WAVE LOCALIZATION IN TWO-DIMENSIONAL PHONONIC CRYSTALS WITH ONE-DIMENSIONAL QUASI-PERIODICITY AND RANDOM DISORDER

The band structures of both in-plane and anti-plane elastic waves propagating in two-dimensional ordered and disordered （in one direction） phononic crystals are studied in this paper. The localization of wave propagation due to random disorder is discussed by introducing the concept of the localization factor that is calculated by the plane-wave-based transfer-matrix method. By treating the quasi-periodicity as the deviation from the periodicity in a special way, two kinds of quasi phononic crystal that has quasi-periodicity （Fibonacci sequence） in one direction and translational symmetry in the other direction are considered and the band structures are characterized by using localization factors. The results show that the localization factor is an effective parameter in characterizing the band gaps of two-dimensional perfect, randomly disordered and quasi-periodic phononic crystals. Band structures of the phononic crystals can be tuned by different random disorder or changing quasi-periodic parameters. The quasi phononic crystals exhibit more band gaps with narrower width than the ordered and randomly disordered systems.     

Crack edge displacement and elastic constant determination for an orthotropic material

A method for determining the elastic constants of an isotropic material, based on crack edge displacement data, is extended to an orthotropic material. Complex potentials are used to obtain the stresses and displacements for plane strain. Mode I crack problems in three mutually orthogonal planes are considered and solved. In particular, the expressions of crack edge displacements are obtained in an explicit form. An iterative statistical identification method, based on a Bayesan approach, is used to identify the elastic constants of an orthotropic medium from the Mode I crack displacements measured from the mid-point of the crack. Some graphics are displayed to illustrate the convergence of the pertinent parameters and the approach of the analytical displacements to their experimental values.