Modified Embedded-Atom Interatomic Potential Parameters of the Ti–Cr Binary and Ti–Cr–N Ternary Systems

The second nearest-neighbor modified embedded-atom method (2NN MEAM) potential parameters of the Ti–Cr binary and Ti–Cr–N ternary systems are optimized in accordance with the 2NN MEAM method. The novel constructed potential parameters can well reproduce the multiple fundamental physical characterist...

Descripción completa

Detalles Bibliográficos
Autores principales: Ding, Shoubing, Li, Yue, Luo, Yiying, Wu, Zhimin, Wang, Xinqiang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8586493/
https://www.ncbi.nlm.nih.gov/pubmed/34778218
http://dx.doi.org/10.3389/fchem.2021.773015
_version_ 1784597895310213120
author Ding, Shoubing
Li, Yue
Luo, Yiying
Wu, Zhimin
Wang, Xinqiang
author_facet Ding, Shoubing
Li, Yue
Luo, Yiying
Wu, Zhimin
Wang, Xinqiang
author_sort Ding, Shoubing
collection PubMed
description The second nearest-neighbor modified embedded-atom method (2NN MEAM) potential parameters of the Ti–Cr binary and Ti–Cr–N ternary systems are optimized in accordance with the 2NN MEAM method. The novel constructed potential parameters can well reproduce the multiple fundamental physical characteristics of binary and ternary systems and reasonably agree with the first-principles calculation or experimental data. Thus, the newly constructed 2NN MEAM potential parameters can be used for atomic simulations to determine the underlying principle of the hardness enhancement of TiN/CrN multilayered coatings.
format Online
Article
Text
id pubmed-8586493
institution National Center for Biotechnology Information
language English
publishDate 2021
publisher Frontiers Media S.A.
record_format MEDLINE/PubMed
spelling pubmed-85864932021-11-13 Modified Embedded-Atom Interatomic Potential Parameters of the Ti–Cr Binary and Ti–Cr–N Ternary Systems Ding, Shoubing Li, Yue Luo, Yiying Wu, Zhimin Wang, Xinqiang Front Chem Chemistry The second nearest-neighbor modified embedded-atom method (2NN MEAM) potential parameters of the Ti–Cr binary and Ti–Cr–N ternary systems are optimized in accordance with the 2NN MEAM method. The novel constructed potential parameters can well reproduce the multiple fundamental physical characteristics of binary and ternary systems and reasonably agree with the first-principles calculation or experimental data. Thus, the newly constructed 2NN MEAM potential parameters can be used for atomic simulations to determine the underlying principle of the hardness enhancement of TiN/CrN multilayered coatings. Frontiers Media S.A. 2021-10-29 /pmc/articles/PMC8586493/ /pubmed/34778218 http://dx.doi.org/10.3389/fchem.2021.773015 Text en Copyright © 2021 Ding, Li, Luo, Wu and Wang. https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
spellingShingle Chemistry
Ding, Shoubing
Li, Yue
Luo, Yiying
Wu, Zhimin
Wang, Xinqiang
Modified Embedded-Atom Interatomic Potential Parameters of the Ti–Cr Binary and Ti–Cr–N Ternary Systems
title Modified Embedded-Atom Interatomic Potential Parameters of the Ti–Cr Binary and Ti–Cr–N Ternary Systems
title_full Modified Embedded-Atom Interatomic Potential Parameters of the Ti–Cr Binary and Ti–Cr–N Ternary Systems
title_fullStr Modified Embedded-Atom Interatomic Potential Parameters of the Ti–Cr Binary and Ti–Cr–N Ternary Systems
title_full_unstemmed Modified Embedded-Atom Interatomic Potential Parameters of the Ti–Cr Binary and Ti–Cr–N Ternary Systems
title_short Modified Embedded-Atom Interatomic Potential Parameters of the Ti–Cr Binary and Ti–Cr–N Ternary Systems
title_sort modified embedded-atom interatomic potential parameters of the ti–cr binary and ti–cr–n ternary systems
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8586493/
https://www.ncbi.nlm.nih.gov/pubmed/34778218
http://dx.doi.org/10.3389/fchem.2021.773015
work_keys_str_mv AT dingshoubing modifiedembeddedatominteratomicpotentialparametersoftheticrbinaryandticrnternarysystems
AT liyue modifiedembeddedatominteratomicpotentialparametersoftheticrbinaryandticrnternarysystems
AT luoyiying modifiedembeddedatominteratomicpotentialparametersoftheticrbinaryandticrnternarysystems
AT wuzhimin modifiedembeddedatominteratomicpotentialparametersoftheticrbinaryandticrnternarysystems
AT wangxinqiang modifiedembeddedatominteratomicpotentialparametersoftheticrbinaryandticrnternarysystems

Ejemplares similares