期刊
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
卷 48, 期 -, 页码 27-34出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.calphad.2014.10.001
关键词
2NN MEAM; Interatomic potential; Molecular dynamics; Mg alloy; Yttrium
类别
资金
- Pohang Iron and Steel Co. (POSCO)
Interatomic potentials for pure Ca and Mg-X (X=Y, Sn, Ca) binary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials can describe various fundamental physical properties of pure Ca (bulk, defect and thermal properties) and the alloy behavior (structural, thermodynamic and defect properties of solid solutions and compounds) of binary systems in reasonable agreement with experimental data or first-principles and other calculations. The applicability of the developed potentials to atomistic investigations of the deformation behavior of Mg and its alloys is discussed together with some challenging points that need further attention. (C) 2014 Elsevier Ltd. All rights reserved.
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