Journal
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
Volume 60, Issue -, Pages 200-207Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.calphad.2018.01.003
Keywords
2NN MEAM; Interatomic potential; Zn; Mg-Zn
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Funding
- Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Science, ICT & Future Planning Korea [2016R1A2B4006680]
- National Research Foundation of Korea [2016R1A2B4006680] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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Interatomic potentials for pure Zn and Mg-Zn binary system have been developed on the basis of the second nearest-neighbor modified embedded-atom method formalism. The potentials describe fundamental material properties of pure Zn (bulk, defect, and thermal properties) reasonably and reproduce the alloy behavior (thermodynamic, structural, and elastic properties of compounds and solution phases) of Mg-Zn alloys well in good agreement with experiments, first-principles and CALPHAD. The applicability of the developed potentials to atom-scale investigations on the slip behavior of Mg-Zn alloys is also demonstrated by showing that the calculated effects of Zn on the general stacking fault energy on the basal, prismatic and pyramidal planes are consistent with first-principles calculations.
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