相关论文: Elastic constants of beta-eucryptite: A density fu…
The elastic properties of eta-Fe2C (eta carbide) have been determined from ab initio density functional theory (DFT) calculations using the generalized gradient approximation (GGA). The isotropic polycrystalline elastic modulus of eta-Fe2C…
The main aim of the present work is to estimate the effective elastic stiffnesses of a two-phase diamond/$\beta$-SiC composite thin film that is fabricated by chemical vapor deposition. The parameters of linear elasticity are determined by…
A general procedure to investigate the elastic response and calculate the elastic constants of stressed and unstressed materials through continuum field modeling, particularly the phase field crystal (PFC) models, is presented. It is found…
Using the density functional formalism we derive expression for the distortion free energy for systems with continuous broken symmetry and use it to derive expression for the elastic constants of smectic phases in which director is tilted…
We present ab-initio calculations of the quasi-harmonic temperature dependent elastic constants. The isothermal elastic constants are calculated at each temperature as second derivatives of the Helmholtz free energy with respect to strain…
The elastic constants of hcp $^{4}$He are computed using the path-integral Monte Carlo (PIMC) method. The stiffness coefficients are obtained by imposing different distortions to a periodic cell containing 180 atoms, followed by measurement…
To study temperature dependent elastic constants, a new computational method is proposed by combining continuum elasticity theory and first principles calculations. A Gibbs free energy function with one variable with respect to strain at…
Since in DFT+U there are multiple self-consistent electronic solutions, the so called metastable states, the elastic constants computed from stress-vs-strain will be incorrect if some of the strained configurations fall into a different…
Single crystal elastic constants of bcc iron and bct FeC and FeN alloys, martensites, have been evaluated by ab initio calculations based on the density functional theory. The energy of a strained crystal has been computed using the…
A first-principles method is presented to calculate elastic constants up to the fourth order of crystals with the cubic and hexagonal symmetries. The method relies on the numerical differentiation of the second Piola-Kirchhoff stress tensor…
The elastic and transport coefficients of a perfect face-centered cubic crystal of hard spheres are computed from the poles of the dynamic structure factor and of the spectral functions of transverse momentum density fluctuations. For such…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
Beta eucryptite (LiAlSiO4) shows one-dimensional super-ionic conductivity as well as anisotropic thermal expansion behavior. We have performed inelastic neutron scattering measurements in beta eucryptite over 300 to 900 K and calculated the…
Using first-principles calculations within the generalized gradient approximation, we predicted the lattice parameters, elastic constants, vibrational properties, and electronic structure of cementite (Fe3C). Its nine single-crystal elastic…
On the basis of the pseudopotential plane-wave(PP-PW) method and the local-density-functional theory(LDFT), this paper studies energetics, stress-strain relation, stability and ideal strength of $\beta $-SiC under various loading modes,…
The density-functional theory (DFT) and density-functional perturbation theory (DFPT) are employed to study the pressure dependence of elastic and dynamical properties of zinc-blende ZnS and ZnSe. The calculated elastic constants and phonon…
The elastic response is studied of a single flexible chain grafted on a rigid plane and an ensemble of non-interacting tethered chains. It is demonstrated that the entropic theory of rubber elasticity leads to conclusions that disagree with…
A statistical theory of cholesteric liquid crystals composed of short rigid biaxial molecules is presented. It is derived in the thermodynamic limit at a small density and a small twist. The uniaxial (biaxial) cholesteric phase is regarded…
The thermodynamic and mechanical properties of graphitic systems are strongly dependent on the shear elastic constant C44. Using state-of-the-art density functional calculations, we provide the first complete determination of their elastic…
Based on the relativistic mean field (RMF) model with Thomas-Fermi approximation, we investigate the elastic properties of neutron star matter. The elastic constants are estimated by introducing deformations on the nuclear pasta structures…