Related papers: ElasTool: An automated toolkit for elastic constan…
We introduce a computational method and a user-friendly code with a terminal-based graphical user interface (GUI), named ElATools, developed to analyze mechanical and anisotropic elastic properties. ElATools enables facile analysis of the…
Elasticity is one of the most fundamental mechanical properties of solid. In high-throughput design of advanced materials, there is an imperative demand for the capability to quickly calculate and screen a massive pool of candidate…
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…
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…
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…
We report on the implementation of a tool for the analysis of second-order elastic stiffness tensors, provided with both an open-source Python module and a standalone online application providing visualization tools of anisotropic…
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…
Fluctuations of the instantaneous local Lagrangian strain $\epsilon_{ij}(\bf{r},t)$, measured with respect to a static ``reference'' lattice, are used to obtain accurate estimates of the elastic constants of model solids from atomistic…
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 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 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,…
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…
Elastic constants of two-dimensional (2D) colloidal crystals are determined by measuring strain fluctuations induced by Brownian motion of particles. Paramagnetic colloids confined to an air-water interface of a pending drop are…
The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ($C_{ij}$) obtained from any ab-initio density-functional theory (DFT) code. The current version of…
We present MXtalTools, a flexible Python package for the data-driven modelling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools comprises several classes of utilities: (1) synthesis,…
New applications of liquid crystalline materials have increased the need for precise engineering of elastic properties. Recently, Sidky et al. presented methods by which the elastic coefficients of molecular models with atomistic detail can…
This paper introduces ELAS3D-Xtal, a high-performance Fortran/OpenMP upgrade of the NIST ELAS3D voxel-based finite element solver for computing 3D elastic fields in polycrystals with defects. The code supports crystal anisotropy by…
Two methods are proposed to evaluate the second-order elastic constants of quantum mechanically treated solids. One method is based on path-integral simulations in the (NVT) ensemble using an estimator for elastic constants. The other…
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…
MAELAS is a computer program for the calculation of magnetocrystalline anisotropy energy, anisotropic magnetostrictive coefficients and magnetoelastic constants in an automated way. The method originally implemented in version 1.0 of MAELAS…