Modified embedded-atom method interatomic potentials for Mg-Al-Ca and Mg-Al-Zn ternary systems

查看全文 作　　者：Hyo-Sun [1]Jang;Donghyuk [1]Seol;Byeong-Joo [1]Lee

机构地区：[1]Department of Materials Science and Engineering,Pohang University of Science and Technology(POSTECH),Pohang 37673,Republic of Korea

出　　处：《Journal of Magnesium and Alloys》索引2021年第9卷第1期,共19页

摘　　要：Al,Ca,and Zn are representative commercial alloying elements for Mg alloys.To investigate the effects of these elements on the deformation and recrystallization behaviors of Mg alloys,we develop interatomic potentials for the Al-Ca,Al-Zn,Mg-Al-Ca and Mg-Al-Zn systems based on the second nearest-neighbor modified embedded-atom method formalism.The developed potentials describe structural,elastic,and thermodynamic properties of compounds and solutions of associated alloy systems in reasonable agreement with experimental data and higher-level calculations.The applicability of these potentials to the present investigation is confirmed by calculating the generalized stacking fault energy for various slip systems and the segregation energy on twin boundaries of the Mg-Al-Ca and Mg-Al-Zn alloys,accompanied with the thermal expansion coefficient and crystal structure maintenance of stable compounds in those alloys. 关键词：2NN MEAM Interatomic potential MG-AL-CA MG-AL-ZN Atomistic simulation

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Modified embedded-atom method interatomic potentials for Mg-Al-Ca and Mg-Al-Zn ternary systems

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