相关论文: Selection of strain and fitting schemes for calcul…

In this letter, we study the higher-order effect on the third-order elastic constants (TOECs) of diamond using longitudinal stress-uniaxial strain (LSUS) approach based on density functional theory. The result shows that the higher-order…

Third-order elastic coefficients (TOECs) have been measured experimentally and tabulated with pretty good accuracy since the middle of the previous century. In the classical acoustic measurement method the recalculation of instantaneous…

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,…

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…

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…

Third-order elasticity (TOE) theory is predictive of strain-induced changes in second-order elastic coefficients (SOECs) and can model elastic wave propagation in stressed media. Although third-order elastic tensors have been determined…

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…

We here present, the ElasTool package, an automated toolkit for calculating the second-order elastic constants (SOECs) of any two- (2D) and three-dimensional (3D) crystal systems. It can utilize three kinds of strain-matrix sets, the…

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…

Despite of some progresses in investigating the roles of the higher-order strain gradients on elastic stabilities of solids, the physical nature on the higher-order elastic instabilities of crystals, especially under extreme strain rates,…

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 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…

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…

The elastic constant tensors for the hcp phases of three transition metals (Co, Re, and Fe) are computed as functions of pressure using the Linearized Augmented Plane Wave method with both the local density and generalized gradient…

Pull-in (or electro-mechanical) instability occurs when a drastic decrease in the thickness of a dielectric elastomer results in electrical breakdown, which limits the applications of dielectric devices. Here we derive the criteria for…

In this work we analyze the resort to high order exponential solvers for stiff ODEs in the context of cardiac electrophysiology modeling. The exponential Adams-Bashforth and the Rush-Larsen schemes will be considered up to order 4. These…

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…

We propose a novel formulation of elastic materials based on high-order interpolants, which fits accurately complex elastic behaviors, but remains conservative. The proposed high-order interpolants can be regarded as a high-dimensional…

We present theoretical studies for the third-order elastic constants $C_{ijk}$ in zinc-blende nitrides AlN, GaN, and InN. Our predictions for these compounds are based on detailed ab initio calculations of strain-energy and strain-stress…

We combine density functional theory within the local density approximation, the quasiharmonic approximation, and vibrational density of states to calculate single crystal elastic constants, and bulk and shear moduli of diamond at…