\textsc{El}\textit{A}\textsc{Tools}: a tool for analyzing anisotropic elastic properties of the 2D and 3D materials

DOI10.1016/J.CPC.2021.108195zbMATH Open1516.74109arXiv2105.07279MaRDI QIDQ6156967FDOQ6156967

Authors: Shahram Yalameha, Zahra Nourbakhsh, Daryoosh Vashaee 

Publication date: 19 June 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

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.

Full work available at URL: https://arxiv.org/abs/2105.07279

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zbMATH Keywords

visualizationChristoffel equationauxetic materialanisotropic elastic constantelastic stiffness databasesecond-order elastic stiffness tensor

Mathematics Subject Classification ID

Classical linear elasticity (74B05) Anisotropy in solid mechanics (74E10) Numerical and other methods in solid mechanics (74S99)

Cites Work

• ElAM: A computer program for the analysis and representation of anisotropic elastic properties
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• Poisson's ratio in cubic materials
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• Deformation Potentials in Silicon. I. Uniaxial Strain
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• Visualising elastic anisotropy: theoretical background and computational implementation
• \textsc{MechElastic}: a Python library for analysis of mechanical and elastic properties of bulk and 2D materials

Cited In (7)

• Data-analysis software framework 2DMAT and its application to experimental measurements for two-dimensional material structures
• ElAM: A computer program for the analysis and representation of anisotropic elastic properties
• \textsc{MechElastic}: a Python library for analysis of mechanical and elastic properties of bulk and 2D materials
• ElasT: a toolkit for thermoelastic calculations
• \textsc{ElasTool}: an automated toolkit for elastic constants calculation
• Erratum to: ``\textsc{El}\textit{A}\textsc{Tools}: a tool for analyzing anisotropic elastic properties of the 2D and 3D materials
• MAELAS 2.0: a new version of a computer program for the calculation of magneto-elastic properties

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