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...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2021-10-01
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| Series: | Frontiers in Chemistry |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2021.773015/full |
| _version_ | 1818401179687714816 |
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| author | Shoubing Ding Shoubing Ding Yue Li Yiying Luo Zhimin Wu Xinqiang Wang |
| author_facet | Shoubing Ding Shoubing Ding Yue Li Yiying Luo Zhimin Wu Xinqiang Wang |
| author_sort | Shoubing Ding |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-12-14T07:48:21Z |
| format | Article |
| id | doaj.art-3f3ff9e61e2744c094f03cf4cd38e2fb |
| institution | Directory Open Access Journal |
| issn | 2296-2646 |
| language | English |
| last_indexed | 2024-12-14T07:48:21Z |
| publishDate | 2021-10-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj.art-3f3ff9e61e2744c094f03cf4cd38e2fb2022-12-21T23:10:48ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462021-10-01910.3389/fchem.2021.773015773015Modified Embedded-Atom Interatomic Potential Parameters of the Ti–Cr Binary and Ti–Cr–N Ternary SystemsShoubing Ding0Shoubing Ding1Yue Li2Yiying Luo3Zhimin Wu4Xinqiang Wang5Chongqing Key Laboratory of Photoelectric Functional Materials, College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing, ChinaSchool of Physics, Chongqing University, Chongqing, ChinaChongqing Key Laboratory of Photoelectric Functional Materials, College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing, ChinaChongqing Key Laboratory of Photoelectric Functional Materials, College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing, ChinaChongqing Key Laboratory of Photoelectric Functional Materials, College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing, ChinaSchool of Physics, Chongqing University, Chongqing, ChinaThe 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.https://www.frontiersin.org/articles/10.3389/fchem.2021.773015/fullTi-Cr-N ternary systematomic simulationmultilayered coatings2NN MEAMinteraction potential PACS:31.15.bu; 62.20.dq; 68.35.-p; 71.15.Nc |
| spellingShingle | Shoubing Ding Shoubing Ding Yue Li Yiying Luo Zhimin Wu Xinqiang Wang Modified Embedded-Atom Interatomic Potential Parameters of the Ti–Cr Binary and Ti–Cr–N Ternary Systems Frontiers in Chemistry Ti-Cr-N ternary system atomic simulation multilayered coatings 2NN MEAM interaction potential PACS:31.15.bu; 62.20.dq; 68.35.-p; 71.15.Nc |
| 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 | Ti-Cr-N ternary system atomic simulation multilayered coatings 2NN MEAM interaction potential PACS:31.15.bu; 62.20.dq; 68.35.-p; 71.15.Nc |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2021.773015/full |
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