A tungsten-rhenium interatomic potential for point defect studies
文献类型：期刊论文
| 作者 | Setyawan, Wahyu1; Gao, Ning2; Kurtz, Richard J.1 |
| 刊名 | JOURNAL OF APPLIED PHYSICS
 |
| 出版日期 | 2018-05-28 |
| 卷号 | 123期号:20页码:11 |
| ISSN号 | 0021-8979 |
| DOI | 10.1063/1.5030113 |
| 通讯作者 | Setyawan, Wahyu(wahyu.setyawan@pnnl.gov) |
| 英文摘要 | A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures in the sigma and chi intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancies and self-interstitial defects sufficiently accurately and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K). Published by AIP Publishing. |
| 收录类别 | SCI |
| WOS关键词 | GENERALIZED GRADIENT APPROXIMATION ; FUSION POWER-PLANTS ; NEUTRON-IRRADIATION ; AB-INITIO ; TRANSITION-METALS ; 1ST-PRINCIPLES CALCULATIONS ; ATOMISTIC SIMULATION ; MOLECULAR-DYNAMICS ; RADIATION DEFECTS ; TRANSMUTATION |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Applied |
| 语种 | 英语 |
| WOS记录号 | WOS:000433977200030 |
| 出版者 | AMER INST PHYSICS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2557835 |
| 专题 | 寒区旱区环境与工程研究所 |
| 通讯作者 | Setyawan, Wahyu |
| 作者单位 | 1.Pacific Northwest Natl Lab, Richland, WA 99352 USA 2.Chinese Acad Sci, Inst Modern Phys, Lanzhou, Gansu, Peoples R China |
| 推荐引用方式 GB/T 7714 | Setyawan, Wahyu,Gao, Ning,Kurtz, Richard J.. A tungsten-rhenium interatomic potential for point defect studies[J]. JOURNAL OF APPLIED PHYSICS,2018,123(20):11. |
| APA | Setyawan, Wahyu,Gao, Ning,&Kurtz, Richard J..(2018).A tungsten-rhenium interatomic potential for point defect studies.JOURNAL OF APPLIED PHYSICS,123(20),11. |
| MLA | Setyawan, Wahyu,et al."A tungsten-rhenium interatomic potential for point defect studies".JOURNAL OF APPLIED PHYSICS 123.20(2018):11. |
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来源：寒区旱区环境与工程研究所
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