相关论文: Revisiting the third-order elastic constants of di…

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…

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…

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…

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,…

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…

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 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…

We study the influence of higher-order effects such as third order dispersion (TOD), fourth order dispersion (FOD), quintic nonlinearity (QN), self steepening (SS) and second order nonlinear dispersion (SOND) on the dynamics of dissipative…

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…

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…

We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Results of our ab initio density functional calculations…

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…

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…

Acousto-elasticity is concerned with the propagation of small-amplitude waves in deformed solids. Results previously established for the incremental elastodynamics of exact non-linear elasticity are useful for the determination of third-…

Modeling liquid crystal elastomers (LCEs) at the molecular level is crucial for the predictable design of energy-conversion and stimuli-responsive materials. Here, we develop a self-consistent field theory for LCEs which captures the…

Shear stresses are the driving forces for the creation of both point and extended defects in crystals subjected to high pressures and temperatures. Recently, we observed anomalous elastic materials response in shock-compressed silicon and…

The atomic structure and physical properties of few-layered <111> oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides are studied using electronic band structure calculations. It was shown that energy…

Classical acoustoelasticity couples small-amplitude elastic wave propagation to an infinitesimal pre-deformation, in order to reveal and evaluate non-destructively third-order elasticity constants. Here, we see that acoustoelasticity can be…

Experimental phonon imaging in diamond anvils cell is demonstrated to be an adequate tool to extract the complete set of elastic constants of single-crystalline silicon up to the ZB$\rightarrow \beta-$Sn transition (10 GPa). Contrary to…

Consider the constitutive law for an isotropic elastic solid with the strain-energy function expanded up to the fourth order in the strain, and the stress up to the third order in the strain. The stress-strain relation can then be inverted…