Interatomic potentials of W-V and W-Mo binary systems for point defects studies
文献类型：期刊论文
| 作者 | Chen, Yangchun5; Liao, Xichuan1; Gao, Ning2,4,6; Hu, Wangyu1; Gao, Fei3; Deng, Huiqiu5 |
| 刊名 | JOURNAL OF NUCLEAR MATERIALS
 |
| 出版日期 | 2020-04-01 |
| 卷号 | 531页码:13 |
| 关键词 | W-V W-Mo Interatomic potentials Point defects Molecular dynamics simulation |
| ISSN号 | 0022-3115 |
| DOI | 10.1016/j.jnucmat.2020.152020 |
| 通讯作者 | Deng, Huiqiu(hqdeng@hnu.edu.cn) |
| 英文摘要 | Interatomic potentials for tungsten-vanadium (W-V) and tungsten-molybdenum (W-Mo) binary systems have been developed based on Finnis-Sinclair formalism. The potentials are based on an accurate previously developed potential of pure W. Potential parameters of V-V, Mo-Mo, W-V and W-Mo were determined by fitting to a large database of experimental data as well as first principle calculations. These potentials were able to describe various fundamental physical properties of pure V and Mo, such as a lattice constant, cohesive energy, elastic constants, bulk modulus, vacancy and self-interstitial atom formation energies, stacking fault energies and a relative stability of <100> and 1/2 <111> interstitial dislocation loops. Other fundamental properties of the potentials described included alloy behaviours, such as the formation energies of substitutional solute atoms, binding energies between solute atoms and point defects, formation energies and lattice constants of artificial ordered alloys. These results are in reasonable agreement with experimental or first principle results. Based on these results, the developed potentials are suitable for studying point defect properties and can be further used to explore displacement cascade simulations. (C) 2020 Elsevier B.V. All rights reserved. |
| WOS关键词 | ATOM-PROBE TOMOGRAPHY ; MECHANICAL-PROPERTIES ; NEUTRON-IRRADIATION ; MICROSTRUCTURAL DEVELOPMENT ; TEMPERATURE-DEPENDENCE ; DISPLACEMENT ENERGY ; SCREW DISLOCATIONS ; TRANSITION-METALS ; RADIATION-DAMAGE ; VANADIUM ALLOYS |
| 资助项目 | National MCF Energy RD Program[2018YFE0308101] ; National Natural Science Foundation of China[51771073] ; National Natural Science Foundation of China[11675230] |
| WOS研究方向 | Materials Science ; Nuclear Science & Technology |
| 语种 | 英语 |
| WOS记录号 | WOS:000518889500019 |
| 出版者 | ELSEVIER |
| 资助机构 | National MCF Energy RD Program ; National Natural Science Foundation of China |
| 源URL | [http://119.78.100.186/handle/113462/140663]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Deng, Huiqiu |
| 作者单位 | 1.Hunan Univ, Coll Mat Sci & Engn, Changsha 410082, Hunan, Peoples R China 2.Shandong Univ, Inst Frontier & Interdisciplinary Sci, Qingdao 266237, Peoples R China 3.Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA 4.Shandong Univ, MOE, Key Lab Particle Phys & Particle Irradiat, Qingdao 266237, Peoples R China 5.Hunan Univ, Sch Phys & Elect, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China 6.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen, Yangchun,Liao, Xichuan,Gao, Ning,et al. Interatomic potentials of W-V and W-Mo binary systems for point defects studies[J]. JOURNAL OF NUCLEAR MATERIALS,2020,531:13. |
| APA | Chen, Yangchun,Liao, Xichuan,Gao, Ning,Hu, Wangyu,Gao, Fei,&Deng, Huiqiu.(2020).Interatomic potentials of W-V and W-Mo binary systems for point defects studies.JOURNAL OF NUCLEAR MATERIALS,531,13. |
| MLA | Chen, Yangchun,et al."Interatomic potentials of W-V and W-Mo binary systems for point defects studies".JOURNAL OF NUCLEAR MATERIALS 531(2020):13. |
入库方式： OAI收割
来源：近代物理研究所
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