Employing Hybrid Lennard-Jones and Axilrod-Teller Potentials to Parametrize Force Fields for the Simulation of Materials’ Properties

The development of novel materials has challenges besides their synthesis. Materials such as novel MXenes are difficult to probe experimentally due to their reduced size and low stability under ambient conditions. Quantum mechanics and molecular dynamics simulations have been valuable options for ma...

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Autores principales:	Danilo de Camargo Branco, Gary J. Cheng
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	pure metals simple alloys MXenes force field many-body parametrization Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
Acceso en línea:	https://doaj.org/article/a5ae303f5b7247b492fbf20051bd0fd2
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spelling	oai:doaj.org-article:a5ae303f5b7247b492fbf20051bd0fd22021-11-11T17:55:20ZEmploying Hybrid Lennard-Jones and Axilrod-Teller Potentials to Parametrize Force Fields for the Simulation of Materials’ Properties10.3390/ma142163521996-1944https://doaj.org/article/a5ae303f5b7247b492fbf20051bd0fd22021-10-01T00:00:00Zhttps://www.mdpi.com/1996-1944/14/21/6352https://doaj.org/toc/1996-1944The development of novel materials has challenges besides their synthesis. Materials such as novel MXenes are difficult to probe experimentally due to their reduced size and low stability under ambient conditions. Quantum mechanics and molecular dynamics simulations have been valuable options for material properties determination. However, computational materials scientists may still have difficulty finding specific force field models for their simulations. Force fields are usually hard to parametrize, and their parameters’ determination is computationally expensive. We show the Lennard-Jones (2-body interactions) combined with the Axilrod-Teller (3-body interactions) parametrization process’ applicability for metals and new classes of materials (MXenes). Because this parametrization process is simple and computationally inexpensive, it allows users to predict materials’ behaviors under close-to-ambient conditions in molecular dynamics, independent of pre-existing potential files. Using the process described in this work, we have made the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>T</mi><msub><mi>i</mi><mn>2</mn></msub><mi>C</mi></mrow></semantics></math></inline-formula> parameters set available for the first time in a peer-reviewed work.Danilo de Camargo BrancoGary J. ChengMDPI AGarticlepure metalssimple alloysMXenesforce fieldmany-bodyparametrizationTechnologyTElectrical engineering. Electronics. Nuclear engineeringTK1-9971Engineering (General). Civil engineering (General)TA1-2040MicroscopyQH201-278.5Descriptive and experimental mechanicsQC120-168.85ENMaterials, Vol 14, Iss 6352, p 6352 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	pure metals simple alloys MXenes force field many-body parametrization Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
spellingShingle	pure metals simple alloys MXenes force field many-body parametrization Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85 Danilo de Camargo Branco Gary J. Cheng Employing Hybrid Lennard-Jones and Axilrod-Teller Potentials to Parametrize Force Fields for the Simulation of Materials’ Properties
description	The development of novel materials has challenges besides their synthesis. Materials such as novel MXenes are difficult to probe experimentally due to their reduced size and low stability under ambient conditions. Quantum mechanics and molecular dynamics simulations have been valuable options for material properties determination. However, computational materials scientists may still have difficulty finding specific force field models for their simulations. Force fields are usually hard to parametrize, and their parameters’ determination is computationally expensive. We show the Lennard-Jones (2-body interactions) combined with the Axilrod-Teller (3-body interactions) parametrization process’ applicability for metals and new classes of materials (MXenes). Because this parametrization process is simple and computationally inexpensive, it allows users to predict materials’ behaviors under close-to-ambient conditions in molecular dynamics, independent of pre-existing potential files. Using the process described in this work, we have made the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>T</mi><msub><mi>i</mi><mn>2</mn></msub><mi>C</mi></mrow></semantics></math></inline-formula> parameters set available for the first time in a peer-reviewed work.
format	article
author	Danilo de Camargo Branco Gary J. Cheng
author_facet	Danilo de Camargo Branco Gary J. Cheng
author_sort	Danilo de Camargo Branco
title	Employing Hybrid Lennard-Jones and Axilrod-Teller Potentials to Parametrize Force Fields for the Simulation of Materials’ Properties
title_short	Employing Hybrid Lennard-Jones and Axilrod-Teller Potentials to Parametrize Force Fields for the Simulation of Materials’ Properties
title_full	Employing Hybrid Lennard-Jones and Axilrod-Teller Potentials to Parametrize Force Fields for the Simulation of Materials’ Properties
title_fullStr	Employing Hybrid Lennard-Jones and Axilrod-Teller Potentials to Parametrize Force Fields for the Simulation of Materials’ Properties
title_full_unstemmed	Employing Hybrid Lennard-Jones and Axilrod-Teller Potentials to Parametrize Force Fields for the Simulation of Materials’ Properties
title_sort	employing hybrid lennard-jones and axilrod-teller potentials to parametrize force fields for the simulation of materials’ properties
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/a5ae303f5b7247b492fbf20051bd0fd2
work_keys_str_mv	AT danilodecamargobranco employinghybridlennardjonesandaxilrodtellerpotentialstoparametrizeforcefieldsforthesimulationofmaterialsproperties AT garyjcheng employinghybridlennardjonesandaxilrodtellerpotentialstoparametrizeforcefieldsforthesimulationofmaterialsproperties
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Employing Hybrid Lennard-Jones and Axilrod-Teller Potentials to Parametrize Force Fields for the Simulation of Materials’ Properties

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