相关论文: A first-principles method to calculate fourth-orde…
A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…
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…
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…
Beginning with Cosserat theory in the early 20th century, there have been several different formulations for size-dependent elastic response. In this paper, we concentrate on the application of classical Cauchy theory and the recent…
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…
Criteria of selecting strain and fitting schemes are proposed for the calculation of higher-order elastic constants more efficiently, robustly and accurately. As demonstrated by the third-order elastic constants (TOECs) of diamond, the…
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 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…
We introduce conformal mixed finite element methods for $2$D and $3$D incompressible nonlinear elasticity in terms of displacement, displacement gradient, the first Piola-Kirchhoff stress tensor, and pressure, where finite elements for the…
We present a theoretical method for deriving the stress tensor and elastic response of ordered systems within a Ginzburg-Landau type density field theory in the linear regime. This is based on spatially coarse graining the microscopic…
We study the quadratic invariants of the elasticity tensor in the framework of its unique irreducible decomposition. The key point is that this decomposition generates the direct sum reduction of the elasticity tensor space. The…
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…
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…
Fourth-rank tensors of complete Voigt's symmetry, that embody the elastic properties of crystalline anisotropic substances, were constructed for all 2D crystal systems. Using them we obtained explicit expressions for inverse of Young's…
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…
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…
In the present work, the elastic constants and derived properties of tetragonal and cubic Heusler compounds were calculated using the high accuracy of the full-potential linearized augmented plane wave (FPLAPW). To find the criteria…
The properties of crystals consisting of several components can be widely tuned. Often solid solutions are produced, where substitutional or interstitional disorder determines the crystal thermodynamic and mechanical properties. The…
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…