ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials

TL;DR

ElATools is a comprehensive, user-friendly computational tool for analyzing and visualizing the anisotropic elastic properties of 2D and 3D materials, supporting various data sources and identifying key mechanical features.

Contribution

The paper introduces ElATools, a novel software with GUI and database integration for detailed elastic property analysis of crystal materials, including visualization and anomaly detection.

Findings

Supports over 13,000 elastic constants from Materials Project

Effectively identifies anomalous mechanical properties in materials

Demonstrated through six case studies on diverse materials

Abstract

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 second-order elastic stiffness tensor of two-dimensional (2D) and three-dimensional (3D) crystal systems. It computes and displays the main mechanical properties including the bulk modulus, Young's modulus, shear modulus, hardness, p-wave modulus, universal anisotropy index, Chung-Buessem anisotropy index, log-Euclidean anisotropy parameter, Cauchy pressures, Poisson's ratio, and Pugh's ratio, using three averaging schemes of Voigt, Reuss, and Hill. It includes an online and offline database from the Materials Project with more than 13,000 elastic stiffness constants for 3D materials. The program supports output files of the well-known computational codes IRelast, IRelast2D, ElaStic, and AELAS. Four types of plotting and visualization tools are integrated to conveniently interface with GNUPLOT, XMGRACE, view3dscene, and plotly libraries, offering immediate post-processing of the results. It can efficiently identify anomalous mechanical properties, such as negative linear compressibility, negative Poisson's ratio, and highly-anisotropic elastic modulus in 2D and 3D materials, which are central properties to design and develop high-performance nanoscale electromechanical devices. Six case studies on selected material systems, namely, ZnAu$_2$ (CN)$_4$, CrB$_2$, $\delta$-phosphorene, Pd$_2$O$_6$Se$_2$ monolayer, and GaAs, and a hypothetical set of systems with cubic symmetry are presented to demonstrate the descriptive and predictive capabilities of ElATools.