MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials
Abstract
We report the MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ( Cij) 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's parameter, and Lame's coefficients, can be estimated using this program. Another existing feature of this program is to employ the ELATE package (2016) [29] 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,more »
- Authors:
-
- West Virginia University, Morgantown, WV (United States); Rutgers University, Piscataway, NJ (United States)
- West Virginia University, Morgantown, WV (United States)
- PSL University, Paris (France)
- Publication Date:
- Research Org.:
- West Virginia Univ., Morgantown, WV (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1977041
- Grant/Contract Number:
- SC0021375; ACI-1053575; ACI-1540931; 1726534; DMREF-NSF 1434897; OAC-1740111
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Computer Physics Communications
- Additional Journal Information:
- Journal Volume: 267; Journal Issue: C; Journal ID: ISSN 0010-4655
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 97 MATHEMATICS AND COMPUTING; elastic properties; mechanical stability; elastic wave velocities; elastic anisotropy; 2D materials; high-throughput; DFT; equation of state
Citation Formats
Singh, Sobhit, Lang, Logan, Dovale-Farelo, Viviana, Herath, Uthpala, Tavadze, Pedram, Coudert, François-Xavier, and Romero, Aldo H. MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials. United States: N. p., 2021.
Web. doi:10.1016/j.cpc.2021.108068.
Singh, Sobhit, Lang, Logan, Dovale-Farelo, Viviana, Herath, Uthpala, Tavadze, Pedram, Coudert, François-Xavier, & Romero, Aldo H. MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials. United States. https://doi.org/10.1016/j.cpc.2021.108068
Singh, Sobhit, Lang, Logan, Dovale-Farelo, Viviana, Herath, Uthpala, Tavadze, Pedram, Coudert, François-Xavier, and Romero, Aldo H. Fri .
"MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials". United States. https://doi.org/10.1016/j.cpc.2021.108068. https://www.osti.gov/servlets/purl/1977041.
@article{osti_1977041,
title = {MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials},
author = {Singh, Sobhit and Lang, Logan and Dovale-Farelo, Viviana and Herath, Uthpala and Tavadze, Pedram and Coudert, François-Xavier and Romero, Aldo H.},
abstractNote = {We report the MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ( Cij) 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's parameter, and Lame's coefficients, can be estimated using this program. Another existing feature of this program is to employ the ELATE package (2016) [29] 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.},
doi = {10.1016/j.cpc.2021.108068},
journal = {Computer Physics Communications},
number = C,
volume = 267,
place = {United States},
year = {Fri Jun 18 00:00:00 EDT 2021},
month = {Fri Jun 18 00:00:00 EDT 2021}
}
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