ausblenden:
Schlagwörter:
2NN MEAM; Interatomic potential; Mg alloy; Molecular dynamics; Yttrium
Zusammenfassung:
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.
