Related papers: First-principles calculation of higher-order elast…
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…
A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.
Elastic constants are central material properties, frequently reported in experimental and theoretical studies. While their computation is straightforward in the absence of thermal fluctuations, finite--temperature methods often suffer from…
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…
The density and the elastic stiffness coefficients of fcc solid argon at high pressures from 1 GPa up to 80 GPa are computed by first-principles pseudopotential method with plane-wave basis set and the generalized gradient approximation…
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…
In this work we present a new method for the calculation of the electrostrictive properties of materials using density functional theory. The method relies on the thermodynamical equivalence, in a dielectric, of the quadratic mechanical…
On the basis of the nonlinear theory of elasticity, the general constitutive equation for an isotropic hyperelastic solid in the presence of initial stress is derived. This derivation involves invariants that couple the deformation with the…
Many materials of interest are polycrystals, i.e. aggregates of single crystals. Randomly distributed orientations of single crystals lead to macroscopically isotropic properties. Here, we briefly review strategies of calculating effective…
In this paper, we did a systematic comparative study on the accuracy of two computational methods of elastic constants combined with the density functional theory (DFT), the stress-strain method and the energy-strain method. We took metal…
Elastic constants and mechanical properties play a pivotal role across multiple disciplines and engineering applications. We introduced the optimized high-efficient strain-matrix set (OHESS) that determines the second-order elastic…
We investigate the elastic properties of selected zincblende III-V semiconductors. Using hybrid functional density functional theory we calculate the second and third order elastic constants, and first and second-order internal strain…
A backward stable numerical calculation of a function with condition number $\kappa$ will have a relative accuracy of $\kappa\epsilon_{\text{machine}}$. Standard formulations and software implementations of finite-strain elastic materials…
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…
We develop a general and unified first-principles theory of piezoelectric and flexoelectric tensor, formulated in such a way that the tensor elements can be computed directly in the context of density-functional calculations, including…
We derive the atomistic representations of the elastic tensors appearing in the linearized theory of first strain-gradient elasticity for an arbitrary multi-lattice. In addition to the classical (2nd-Piola) stress and elastic moduli…
Strain-based theory on elastic instabilities is being widely employed for studying onset of plasticity, phase transition or melting in crystals. And size effects, observed in nano-materials or solids under dynamic loadings, needs to account…
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…
The variational discrete element method developed in [28] for dynamic elasto-plastic computations is adapted to compute the deformation of elastic Cosserat materials. In addition to cellwise displacement degrees of freedom (dofs), cellwise…
First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…