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

doi:10.1016/j.jnucmat.2022.154041

	An emb e dde d-atom method potential for studying the properties of Fe-Pb solid-liquid interface
	Lei, Yawei 1; Zhang, Jingdan 1; Zhang, Yange 1; Li, Xiangyan 1; Xu, Yichun 1,2; Wu, Xuebang 1,2; Sun, Meng 1; Liu, Changsong 1,2; Wang, Zhiguang 3
刊名	JOURNAL OF NUCLEAR MATERIALS
	2022-12-15
卷号	572
关键词	Fe-Pb system Force -matching method EAM potential Corrosion Liquid properties
ISSN号	0022-3115
DOI	10.1016/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.
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关键词	METHOD INTERATOMIC POTENTIALS ; FERRITIC-MARTENSITIC STEELS ; MOLECULAR-DYNAMICS ; COMPUTER-SIMULATION ; POINT-DEFECT ; AUSTENITIC STEELS ; IRON ; LEAD ; METALS ; TEMPERATURE
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
内容类型	期刊论文
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 Solid State Phys, Key Lab Mat Phys, HFIPS, Hefei 230031, Peoples R China 2.Univ Sci & Technol China, Hefei 230026, Peoples R China 3.Chinese Acad Sci, Inst Modern Phys, Lanzhou 73000, 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).