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An emb e dde d-atom method potential for studying the properties of Fe-Pb solid-liquid interface

文献类型：期刊论文

作者Lei, Yawei2; Zhang, Jingdan2; Zhang, Yange2; Li, Xiangyan2; Xu, Yichun2,3; Wu, Xuebang2,3; Sun, Meng2; Liu, Changsong2,3; Wang, Zhiguang1
刊名JOURNAL OF NUCLEAR MATERIALS
出版日期2022-12-15
卷号572
ISSN号0022-3115
关键词Fe-Pb system Force -matching method EAM potential Corrosion Liquid properties
DOI10.1016/j.jnucmat.2022.154041
通讯作者Xu, Yichun(xuyichun@issp.ac.cn) ; Liu, Changsong(csliu@issp.ac.cn)
英文摘要A new interatomic potential for Fe-Pb binary system is developed in the framework of an embedded atom model using the force-matching method. Compared with the ab initio calculations and experiment values, the developed Fe-Pb EAM potential can accurately describe the ground state, defects and liquid properties of crystal and Fe-Pb solid-liquid interface, such as equation of state, vacancy and interstitial formation energies, adsorption and escape energies, melting point, radial distribution function and density at high temperature. High accuracy and feasibility of the developed Fe-Pb EAM potential can provide the further reliable studies on the corrosion behavior of liquid Pb on steels used in complicate environment of the irradiation, high temperature, pressure in nuclear reactors. (c) 2022 Elsevier B.V. All rights reserved.
WOS关键词METHOD INTERATOMIC POTENTIALS ; FERRITIC-MARTENSITIC STEELS ; MOLECULAR-DYNAMICS ; COMPUTER-SIMULATION ; POINT-DEFECT ; AUSTENITIC STEELS ; IRON ; LEAD ; METALS ; TEMPERATURE
资助项目National Key Research and Development Program of China[2022YFE03110000] ; National Nature Science Foundation of China[11735015] ; National Nature Science Foundation of China[U1832206] ; National Nature Science Foundation of China[52071314] ; National Nature Science Foundation of China[51871207] ; National Nature Science Foundation of China[U1967211] ; National Nature Science Foundation of China[52171084] ; National Nature Science Foundation of China[12192282] ; Foundation of President of Hefei Institutes of Physical Science, Chinese Academy of Science[YZJJQY202203] ; Hefei advanced computing center
WOS研究方向Materials Science ; Nuclear Science & Technology
语种英语
出版者ELSEVIER
WOS记录号WOS:000886081400004
资助机构National Key Research and Development Program of China ; National Nature Science Foundation of China ; Foundation of President of Hefei Institutes of Physical Science, Chinese Academy of Science ; Hefei advanced computing center
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/131582]  
专题中国科学院合肥物质科学研究院
通讯作者Xu, Yichun; Liu, Changsong
作者单位1.Chinese Acad Sci, Inst Modern Phys, Lanzhou 73000, Peoples R China
2.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, HFIPS, Hefei 230031, Peoples R China
3.Univ Sci & Technol China, Hefei 230026, Peoples R China
推荐引用方式
GB/T 7714		 Lei, Yawei,Zhang, Jingdan,Zhang, Yange,et al. An emb e dde d-atom method potential for studying the properties of Fe-Pb solid-liquid interface[J]. JOURNAL OF NUCLEAR MATERIALS,2022,572.
APA Lei, Yawei.,Zhang, Jingdan.,Zhang, Yange.,Li, Xiangyan.,Xu, Yichun.,...&Wang, Zhiguang.(2022).An emb e dde d-atom method potential for studying the properties of Fe-Pb solid-liquid interface.JOURNAL OF NUCLEAR MATERIALS,572.
MLA Lei, Yawei,et al."An emb e dde d-atom method potential for studying the properties of Fe-Pb solid-liquid interface".JOURNAL OF NUCLEAR MATERIALS 572(2022).

入库方式： OAI收割

来源：合肥物质科学研究院

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