Long-time atomistic dynamics through a new self-adaptive accelerated molecular dynamics method
文献类型：期刊论文
| 作者 | Gao, N.1,2; Yang, L.3; Gao, F.4; Kurtz, R. J.2; West, D.5; Zhang, S.5 |
| 刊名 | JOURNAL OF PHYSICS-CONDENSED MATTER
 |
| 出版日期 | 2017-02-27 |
| 卷号 | 29页码:8 |
| 关键词 | accelerated molecular dynamics free energy surface helium-vacancy cluster Ostwald ripening mechanism diffusion and growth |
| ISSN号 | 0953-8984 |
| DOI | 10.1088/1361-648X/aa574b |
| 英文摘要 | A self-adaptive accelerated molecular dynamics method is developed to model infrequent atomic-scale events, especially those events that occur on a rugged free-energy surface. Key in the new development is the use of the total displacement of the system at a given temperature to construct a boost-potential, which is slowly increased to accelerate the dynamics. The temperature is slowly increased to accelerate the dynamics. By allowing the system to evolve from one steady-state configuration to another by overcoming the transition state, this self-evolving approach makes it possible to explore the coupled motion of species that migrate on vastly different time scales. The migrations of single vacancy (V) and small He-V clusters, and the growth of nano-sized He-V clusters in Fe for times in the order of seconds are studied by this new method. An interstitial-assisted mechanism is first explored for the migration of a helium-rich He-V cluster, while a new two-component Ostwald ripening mechanism is suggested for He-V cluster growth. |
| WOS关键词 | HELIUM-VACANCY CLUSTERS ; INFREQUENT EVENTS ; BUBBLE FORMATION ; IRON ; IRRADIATION ; MIGRATION ; METALS ; FE |
| 资助项目 | US Department of Energy, Office of Fusion Energy Sciences[DE-AC0676RLO 1830] ; National Natural Science Foundation of China[11375242] ; National Natural Science Foundation of China[11675230] ; National Natural Science Foundation of China[91426301] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000395936900001 |
| 出版者 | IOP PUBLISHING LTD |
| 资助机构 | US Department of Energy, Office of Fusion Energy Sciences ; National Natural Science Foundation of China |
| 源URL | [http://119.78.100.186/handle/113462/24496]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Gao, N. |
| 作者单位 | 1.Chinese Acad Sci, Inst Modern Phys, Lanzhou 73000, Peoples R China 2.Pacific Northwest Natl Lab, POB 999, Richland, WA 99352 USA 3.Univ Elect Sci & Technol Peoples Republ China, Sch Phys Elect, Chengdu 610054, Peoples R China 4.Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA 5.Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA |
| 推荐引用方式 GB/T 7714 | Gao, N.,Yang, L.,Gao, F.,et al. Long-time atomistic dynamics through a new self-adaptive accelerated molecular dynamics method[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2017,29:8. |
| APA | Gao, N.,Yang, L.,Gao, F.,Kurtz, R. J.,West, D.,&Zhang, S..(2017).Long-time atomistic dynamics through a new self-adaptive accelerated molecular dynamics method.JOURNAL OF PHYSICS-CONDENSED MATTER,29,8. |
| MLA | Gao, N.,et al."Long-time atomistic dynamics through a new self-adaptive accelerated molecular dynamics method".JOURNAL OF PHYSICS-CONDENSED MATTER 29(2017):8. |
入库方式： OAI收割
来源：近代物理研究所
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