\textsc{MechElastic}: a Python library for analysis of mechanical and elastic properties of bulk and 2D materials

DOI10.1016/J.CPC.2021.108068zbMATH Open1521.74435arXiv2012.04758OpenAlexW3111525765WikidataQ114192764 ScholiaQ114192764MaRDI QIDQ6098569FDOQ6098569

Authors: Sobhit Singh, Logan Lang, Viviana Dovale-Farelo, Uthpala Herath, Pedram Tavadze, François-Xavier Coudert, Aldo H. Romero 

Publication date: 14 June 2023

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

Abstract: 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 this package reads the output of VASP, ABINIT, and Quantum Espresso codes (but it can be easily generalized to any other DFT code) and performs the appropriate post-processing of elastic constants as per the requirement of the user. This program can also detect the input structure's crystal symmetry and test the mechanical stability of all crystal classes using the Born-Huang criteria. Various useful material-specific properties such as elastic moduli, longitudinal and transverse elastic wave velocities, Debye temperature, elastic anisotropy, 2D layer modulus, hardness, Pugh's ratio, Cauchy's pressure, Kleinman parameter, and Lame's coefficients, can be estimated using this program. Another existing feature of this program is to employ the ELATE package [J. Phys.: Condens. Matter 28, 275201 (2016)] and plot the spatial variation of several elastic properties such as Poisson's ratio, linear compressibility, shear modulus, and Young's modulus in three dimensions. Further, the MechElastic package can plot the equation of state (EOS) curves for energy and pressure for a variety of EOS models such as Murnaghan, Birch, Birch-Murnaghan, and Vinet, by reading the inputted energy/pressure versus volume data obtained via numerical calculations or experiments. This package is particularly useful for the high-throughput analysis of elastic and mechanical properties of materials.

Full work available at URL: https://arxiv.org/abs/2012.04758

Recommendations

• \textsc{El}\textit{A}\textsc{Tools}: a tool for analyzing anisotropic elastic properties of the 2D and 3D materials
• ElAM: A computer program for the analysis and representation of anisotropic elastic properties
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zbMATH Keywords

equation of statecrystalelastic parameterelastic anisotropycentral finite difference schemeelastic wave velocitymechanical stability

Mathematics Subject Classification ID

Classical linear elasticity (74B05) Crystalline structure (74E15) Anisotropy in solid mechanics (74E10) Finite difference methods applied to problems in solid mechanics (74S20) Numerical and other methods in solid mechanics (74S99) Software, source code, etc. for problems pertaining to mechanics of deformable solids (74-04)

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Cited In (7)

• ElAM: A computer program for the analysis and representation of anisotropic elastic properties
• \texttt{cij}: a Python code for quasiharmonic thermoelasticity
• ElasT: a toolkit for thermoelastic calculations
• \textsc{ElasTool}: an automated toolkit for elastic constants calculation
• \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
• rigidPY: rigidity analysis in Python

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