MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials

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

doi:10.1016/j.cpc.2021.108068

Title: 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 ( 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'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 »« less

Authors:

^[1];

^[2];

^[3];

^[2]

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:: Fri Jun 18 00:00:00 EDT 2021

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.

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                    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

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                    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.

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@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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DOI: 10.1017/s0305004100017138

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Clark, Stewart J.; Segall, Matthew D.; Pickard, Chris J.
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DOI: 10.1524/zkri.220.5.567.65075

The Effect of Pressure Upon the Elastic Parameters of Isotropic Solids, According to Murnaghan's Theory of Finite Strain
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Birch, Francis
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DOI: 10.1063/1.1710417

Computational Alchemy: The Search for New Superhard Materials
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Teter, David M.
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Theoretical investigation on the transition-metal borides with Ta3B4-type structure: A class of hard and refractory materials
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Miao, Naihua; Sa, Baisheng; Zhou, Jian
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DOI: 10.1016/j.commatsci.2010.12.015

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Mosyagin, I.; Lugovskoy, A. V.; Krasilnikov, O. M.
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WIEN2k: An APW+lo program for calculating the properties of solids
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The Journal of Chemical Physics, Vol. 152, Issue 7
DOI: 10.1063/1.5143061

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Title: MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials

Abstract

Citation Formats

Isotherms of the rare gas solids journal, January 1977

Generalized Gradient Approximation Made Simple journal, October 1996

High-throughput and data mining with ab initio methods journal, December 2004

WIEN2k: An APW+lo program for calculating the properties of solids journal, February 2020

High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials journal, June 2011

Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle . journal, January 1929

Virtual materials design using databases of calculated materials properties journal, November 2009

Mechanical properties of graphene and boronitrene journal, March 2012

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

The Effect of Pressure Upon the Elastic Parameters of Isotropic Solids, According to Murnaghan's Theory of Finite Strain journal, April 1938

Charting the complete elastic properties of inorganic crystalline compounds journal, March 2015

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory journal, August 2014

Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code journal, October 2009

The Elastic Behaviour of a Crystalline Aggregate journal, May 1952

Comment on ‘The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals’ journal, July 2019

ABINIT: First-principles approach to material and nanosystem properties journal, December 2009

High-throughput electronic band structure calculations: Challenges and tools journal, August 2010

Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys journal, September 2005

AELAS: Automatic ELAStic property derivations via high-throughput first-principles computation journal, November 2017

Work conjugate pair of stress and strain in molecular dynamics journal, July 2016

Necessary and sufficient elastic stability conditions in various crystal systems journal, December 2014

Self-Consistent Equations Including Exchange and Correlation Effects journal, November 1965

Computational prediction of new auxetic materials journal, August 2017

XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals journal, August 1954

Universal Elastic Anisotropy Index journal, August 2008

Deformation Potentials in Silicon. I. Uniaxial Strain journal, December 1962

Design of Mg alloys: The effects of Li concentration on the structure and elastic properties in the Mg-Li binary system by first principles calculations journal, January 2017

Universal features of the equation of state of solids journal, March 1989

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

ELATE: an open-source online application for analysis and visualization of elastic tensors journal, May 2016

Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research journal, September 2006

PyVista: 3D plotting and mesh analysis through a streamlined interface for the Visualization Toolkit (VTK) journal, May 2019

Elastic constants of polycrystals with generally anisotropic crystals journal, October 2016

Elastic anisotropy of crystals journal, September 2016

Young's modulus and Poisson's ratio of CVD diamond journal, April 1993

A high-throughput infrastructure for density functional theory calculations journal, June 2011

Ultrasonic studies on bismuth-antimony alloys journal, January 1974

Systematic exploration of the mechanical properties of 13 621 inorganic compounds journal, January 2019

ElaStic: A tool for calculating second-order elastic constants from first principles journal, August 2013

Matplotlib: A 2D Graphics Environment journal, January 2007

Charting the complete elastic properties of inorganic crystalline compounds dataset, January 2022

The elastic constants of bismuth-antimony alloy single crystals journal, March 1976

Computational characterization and prediction of metal–organic framework properties journal, January 2016

Mechanical and electronic properties of B 12 -based ternary crystals of orthorhombic phase journal, July 2010

High-throughput and data mining with ab initio methods journal, December 2004

Elasticity and constitution of the Earth's interior journal, June 1952

The Elastic Anisotropy of Crystals journal, April 1967

First-principles calculation of the equilibrium ground-state properties of transition metals: Applications to Nb and Mo journal, November 1983

A simplified method for calculating the debye temperature from elastic constants journal, July 1963

Elastic properties of bulk and low-dimensional materials using van der Waals density functional journal, July 2018

Calculations of single-crystal elastic constants made simple journal, March 2010

Finite Elastic Strain of Cubic Crystals journal, June 1947

High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials journal, June 2011

A first principles investigation of the mechanical properties of g-ZnO: The graphene-like hexagonal zinc oxide monolayer journal, February 2013

A review on mechanics and mechanical properties of 2D materials—Graphene and beyond journal, May 2017

Recent developments in the ABINIT software package journal, August 2016

ABINIT: Overview and focus on selected capabilities journal, March 2020

Compressibility of solids journal, January 1987

The high-throughput highway to computational materials design journal, February 2013

Finite strain, thermodynamics and the earth’s core journal, December 2001

A general elastic-anisotropy measure journal, September 2006

The Compressibility of Media under Extreme Pressures journal, September 1944

exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory journal, August 2014

Enhanced Vickers hardness by quasi-3D boron network in MoB2 journal, January 2013

Elastic constants versus melting temperature in metals journal, September 1984

Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K journal, January 1978

Correlation between hardness and elastic moduli of the covalent crystals journal, May 2011

ElAM: A computer program for the analysis and representation of anisotropic elastic properties journal, December 2010

High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory journal, July 2017

Quantum-mechanical condensed matter simulations with CRYSTAL journal, March 2018

ELATE: An open-source online application for analysis and visualization of elastic tensors text, January 2016

SciPy 1.0: fundamental algorithms for scientific computing in Python journal, February 2020

Elastic constants of lead-bismuth alloys journal, December 1978

Quantum-mechanical condensed matter simulations with CRYSTAL journal, March 2018

Elastic properties of hybrid graphene/boron nitride monolayer journal, September 2012

The Elastic Constants of Anisotropic Materials journal, July 1946

Isotherms of the rare gas solids
journal, January 1977

Generalized Gradient Approximation Made Simple
journal, October 1996

High-throughput and data mining with ab initio methods
journal, December 2004

WIEN2k: An APW+lo program for calculating the properties of solids
journal, February 2020

High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials
journal, June 2011

Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle .
journal, January 1929

Virtual materials design using databases of calculated materials properties
journal, November 2009

Mechanical properties of graphene and boronitrene
journal, March 2012

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

The Effect of Pressure Upon the Elastic Parameters of Isotropic Solids, According to Murnaghan's Theory of Finite Strain
journal, April 1938

Charting the complete elastic properties of inorganic crystalline compounds
journal, March 2015

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory
journal, August 2014

Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code
journal, October 2009

The Elastic Behaviour of a Crystalline Aggregate
journal, May 1952

Comment on ‘The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals’
journal, July 2019

ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009

High-throughput electronic band structure calculations: Challenges and tools
journal, August 2010

Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys
journal, September 2005

AELAS: Automatic ELAStic property derivations via high-throughput first-principles computation
journal, November 2017

Work conjugate pair of stress and strain in molecular dynamics
journal, July 2016

Necessary and sufficient elastic stability conditions in various crystal systems
journal, December 2014

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Computational prediction of new auxetic materials
journal, August 2017

XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals
journal, August 1954

Universal Elastic Anisotropy Index
journal, August 2008

Deformation Potentials in Silicon. I. Uniaxial Strain
journal, December 1962

Design of Mg alloys: The effects of Li concentration on the structure and elastic properties in the Mg-Li binary system by first principles calculations
journal, January 2017

Universal features of the equation of state of solids
journal, March 1989

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

ELATE: an open-source online application for analysis and visualization of elastic tensors
journal, May 2016

Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research
journal, September 2006

PyVista: 3D plotting and mesh analysis through a streamlined interface for the Visualization Toolkit (VTK)
journal, May 2019

Elastic constants of polycrystals with generally anisotropic crystals
journal, October 2016

Elastic anisotropy of crystals
journal, September 2016

Young's modulus and Poisson's ratio of CVD diamond
journal, April 1993

A high-throughput infrastructure for density functional theory calculations
journal, June 2011

Ultrasonic studies on bismuth-antimony alloys
journal, January 1974

Systematic exploration of the mechanical properties of 13 621 inorganic compounds
journal, January 2019

ElaStic: A tool for calculating second-order elastic constants from first principles
journal, August 2013

Matplotlib: A 2D Graphics Environment
journal, January 2007

Charting the complete elastic properties of inorganic crystalline compounds
dataset, January 2022

The elastic constants of bismuth-antimony alloy single crystals
journal, March 1976

Computational characterization and prediction of metal–organic framework properties
journal, January 2016

Mechanical and electronic properties of B ₁₂ -based ternary crystals of orthorhombic phase
journal, July 2010

High-throughput and data mining with ab initio methods
journal, December 2004

Elasticity and constitution of the Earth's interior
journal, June 1952

The Elastic Anisotropy of Crystals
journal, April 1967

First-principles calculation of the equilibrium ground-state properties of transition metals: Applications to Nb and Mo
journal, November 1983

A simplified method for calculating the debye temperature from elastic constants
journal, July 1963

Elastic properties of bulk and low-dimensional materials using van der Waals density functional
journal, July 2018

Calculations of single-crystal elastic constants made simple
journal, March 2010

Finite Elastic Strain of Cubic Crystals
journal, June 1947

High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials
journal, June 2011

A first principles investigation of the mechanical properties of g-ZnO: The graphene-like hexagonal zinc oxide monolayer
journal, February 2013

A review on mechanics and mechanical properties of 2D materials—Graphene and beyond
journal, May 2017

Recent developments in the ABINIT software package
journal, August 2016

ABINIT: Overview and focus on selected capabilities
journal, March 2020

Compressibility of solids
journal, January 1987

The high-throughput highway to computational materials design
journal, February 2013

Finite strain, thermodynamics and the earth’s core
journal, December 2001

A general elastic-anisotropy measure
journal, September 2006

The Compressibility of Media under Extreme Pressures
journal, September 1944

exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory
journal, August 2014

Enhanced Vickers hardness by quasi-3D boron network in MoB2
journal, January 2013

Elastic constants versus melting temperature in metals
journal, September 1984

Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K
journal, January 1978

Correlation between hardness and elastic moduli of the covalent crystals
journal, May 2011

ElAM: A computer program for the analysis and representation of anisotropic elastic properties
journal, December 2010

High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory
journal, July 2017

Quantum-mechanical condensed matter simulations with CRYSTAL
journal, March 2018

ELATE: An open-source online application for analysis and visualization of elastic tensors
text, January 2016

SciPy 1.0: fundamental algorithms for scientific computing in Python
journal, February 2020

Elastic constants of lead-bismuth alloys
journal, December 1978

Quantum-mechanical condensed matter simulations with CRYSTAL
journal, March 2018

Elastic properties of hybrid graphene/boron nitride monolayer
journal, September 2012

The Elastic Constants of Anisotropic Materials
journal, July 1946

First-principles computation of material properties: the ABINIT software project
journal, November 2002

Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys
journal, September 2005

The SIESTA method for ab initio order- N materials simulation
journal, March 2002