Modified embedded-atom method interatomic potentials for Mg–X (X=Y, Sn, Ca) binary systems

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 proper...

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Published in:Calphad 2015-03, Vol.48, p.27-34
Main Authors: Kim, Ki-Hyun, Jeon, Jong Bae, Lee, Byeong-Joo
Format: Article
Language:English
Subjects:
2NN MEAM
Binary systems
Computer simulation
Defects
Embedded systems
Interatomic potential
Magnesium
Mathematical models
Mg alloy
Molecular dynamics
Phase transformations
Tin
Yttrium
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description 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.
doi_str_mv 10.1016/j.calphad.2014.10.001
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subjects 2NN MEAM
Binary systems
Computer simulation
Defects
Embedded systems
Interatomic potential
Magnesium
Mathematical models
Mg alloy
Molecular dynamics
Phase transformations
Tin
Yttrium
title Modified embedded-atom method interatomic potentials for Mg–X (X=Y, Sn, Ca) binary systems
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