期刊
CHEMICAL PHYSICS LETTERS
卷 551, 期 -, 页码 121-125出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2012.09.028
关键词
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资金
- US Army Research Lab [W911NF-08-2-0064]
- National Science Foundation in the United States [DMR-1006557]
- National Natural Science Foundation of China [51071018]
- Project Based Personnel Exchange Program
- China Scholarship Council
- American Academic Exchange Service [[2008] 3072]
- NSF [OCI-0821527]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1006557] Funding Source: National Science Foundation
Electron localization morphologies of growth, deformation, and extrinsic faults of hcp Mg are calculated, yielding quantitative descriptions of charge transfer between atoms in and out of the stacking faults. We provide a physical interpretation of the relation between stacking fault energy and the difference of charge density and electron localization function between fault and non-fault planes and show that the stacking fault energy ascends in the order of growth, deformation, and extrinsic faults and is proportional to the square of the difference of maximum deformation charge density, the difference of maximum electron localization function, and the number of faulted layers. (C) 2012 Elsevier B.V. All rights reserved.
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