Potentials for Describing Interatomic Interactions in γFe-Mn-C-N System
Potentials for describing interatomic interactions in a γFe-Mn-C-N multicomponent system, modified Hadfield steel, where face-centered cubic (f.c.c.) iron is the main component, are proposed. To describe the Fe-Fe interactions in austenite, it is proposed to use Lau EAM potential. For all other inte...
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MDPI AG
2022-06-01
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| Series: | Metals |
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| Online Access: | https://www.mdpi.com/2075-4701/12/6/982 |
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| author | Bo Lv Chen Chen Fucheng Zhang Gennady M. Poletaev Roman Y. Rakitin |
| author_facet | Bo Lv Chen Chen Fucheng Zhang Gennady M. Poletaev Roman Y. Rakitin |
| author_sort | Bo Lv |
| collection | DOAJ |
| description | Potentials for describing interatomic interactions in a γFe-Mn-C-N multicomponent system, modified Hadfield steel, where face-centered cubic (f.c.c.) iron is the main component, are proposed. To describe the Fe-Fe interactions in austenite, it is proposed to use Lau EAM potential. For all other interactions, Morse potentials are proposed, the parameters of which were found from various experimental characteristics: in particular, the energy of dissolution and migration of an impurity in an f.c.c. iron crystal, the radius of atoms, their electronegativity, mutual binding energy, etc. The found potentials are intended for modeling the atomic structures and processes occurring at the atomic level in Hadfield steel using relatively large computational cells by the molecular dynamics method. |
| first_indexed | 2024-03-09T23:03:16Z |
| format | Article |
| id | doaj.art-b183b04b1b16471aa059d618fa8bf40d |
| institution | Directory Open Access Journal |
| issn | 2075-4701 |
| language | English |
| last_indexed | 2024-03-09T23:03:16Z |
| publishDate | 2022-06-01 |
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| record_format | Article |
| series | Metals |
| spelling | doaj.art-b183b04b1b16471aa059d618fa8bf40d2023-11-23T17:58:18ZengMDPI AGMetals2075-47012022-06-0112698210.3390/met12060982Potentials for Describing Interatomic Interactions in γFe-Mn-C-N SystemBo Lv0Chen Chen1Fucheng Zhang2Gennady M. Poletaev3Roman Y. Rakitin4College of Environmental and Chemical Engineering, Yanshan University, Qinhuangdao 066004, ChinaState Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, ChinaState Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, ChinaInformation Technologies Faculty, Altai State Technical University, Lenin Str. 46, 656038 Barnaul, RussiaCollege of ASU, Altai State University, Lenin Str. 61, 656049 Barnaul, RussiaPotentials for describing interatomic interactions in a γFe-Mn-C-N multicomponent system, modified Hadfield steel, where face-centered cubic (f.c.c.) iron is the main component, are proposed. To describe the Fe-Fe interactions in austenite, it is proposed to use Lau EAM potential. For all other interactions, Morse potentials are proposed, the parameters of which were found from various experimental characteristics: in particular, the energy of dissolution and migration of an impurity in an f.c.c. iron crystal, the radius of atoms, their electronegativity, mutual binding energy, etc. The found potentials are intended for modeling the atomic structures and processes occurring at the atomic level in Hadfield steel using relatively large computational cells by the molecular dynamics method.https://www.mdpi.com/2075-4701/12/6/982molecular dynamicsinteratomic potentialHadfield steelpotential parametersimpurity |
| spellingShingle | Bo Lv Chen Chen Fucheng Zhang Gennady M. Poletaev Roman Y. Rakitin Potentials for Describing Interatomic Interactions in γFe-Mn-C-N System Metals molecular dynamics interatomic potential Hadfield steel potential parameters impurity |
| title | Potentials for Describing Interatomic Interactions in γFe-Mn-C-N System |
| title_full | Potentials for Describing Interatomic Interactions in γFe-Mn-C-N System |
| title_fullStr | Potentials for Describing Interatomic Interactions in γFe-Mn-C-N System |
| title_full_unstemmed | Potentials for Describing Interatomic Interactions in γFe-Mn-C-N System |
| title_short | Potentials for Describing Interatomic Interactions in γFe-Mn-C-N System |
| title_sort | potentials for describing interatomic interactions in γfe mn c n system |
| topic | molecular dynamics interatomic potential Hadfield steel potential parameters impurity |
| url | https://www.mdpi.com/2075-4701/12/6/982 |
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