Long-time atomistic dynamics through a new self-adaptive accelerated molecular dynamics method

doi:10.1088/1361-648X/aa574b

	Long-time atomistic dynamics through a new self-adaptive accelerated molecular dynamics method
	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
	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.
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关键词	HELIUM-VACANCY CLUSTERS ; INFREQUENT EVENTS ; BUBBLE FORMATION ; IRON ; IRRADIATION ; MIGRATION ; METALS ; FE
WOS研究方向	Physics
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000395936900001
资助机构	US Department of Energy, Office of Fusion Energy Sciences ; National Natural Science Foundation of China
内容类型	期刊论文
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.