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

Kim, K.-H., Jeon, J. B., & Lee, B.-J. (2015). Modified embedded-atom method interatomic potentials for Mg–X (X=Y, Sn, Ca) binary systems. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 48, 27-34. doi:10.1016/j.calphad.2014.10.001.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-5636-A Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-5637-8
Genre: Journal Article

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 Creators:
Kim, Ki-Hyun1, Author              
Jeon, Jong Bae2, Author              
Lee, Byeong-Joo1, Author              
Affiliations:
1Department of Material Science and Engineering, Pohang University of Science and Technology (POSTECH), Pohang, South Korea, ou_persistent22              
2Structure and Nano-/ Micromechanics of Materials, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863398              

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Free keywords: 2NN MEAM; Interatomic potential; Mg alloy; Molecular dynamics; Yttrium
 Abstract: 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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Language(s): eng - English
 Dates: 2015-03
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Degree: -

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Title: CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry
  Abbreviation : Calphad
Source Genre: Journal
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Publ. Info: New York [etc.] : Pergamon
Pages: - Volume / Issue: 48 Sequence Number: - Start / End Page: 27 - 34 Identifier: ISSN: 0364-5916
CoNE: /journals/resource/954925523749