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    王召柯, 吴永全, 沈通, 刘益虎, 蒋国昌
    必威体育下载 , 2011, 60(8): 086105.
    doi: 10.7498/aps.60.086105

    Long-range Finnis-Sinclair potential for Zn-Mg alloy

    Wang Zhao-Ke, Wu Yong-Quan, Shen Tong, Liu Yi-Hu, Jiang Guo-Chang
    Acta Phys. Sin., 2011, 60(8): 086105.
    doi: 10.7498/aps.60.086105
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    • 摘要

      通过拟合Mg的晶格能、晶格常数、弹性常数,并将其与前人的结果相比较后获得了描述Mg的最优长程Finnis-Sinclair(F-S)势函数参数,使用同样方法并引入修正因子后得到了Zn的长程F-S势参数.基于单质Zn,Mg的F-S势参数,进一步拟合合金Mg21Zn25,MgZn2,Mg2Zn11的晶格常数、晶格能获得Zn-Mg原子对的F-S势参数,构建了整套描述Zn-Mg合金的长程F-S势参数.在此

      Abstract

      A set of optimal long-range Finnis-Sinclair (F-S) potential parameters of single Mg are achieved by fitting the lattice energy, lattice constants, and elastic constants to experimental results. With the same method, the set of the F-S potential parameters of single Zn are obtained through the introduction of modifying factor to the repulsive term. Finally, the lattice energy and lattice constants of Mg21 Zn25, MgZn2 and Mg2Zn11 alloys are further fitted to achieve the F-S potential parameters of Zn-Mg based on the previous F-S potential parameters of Mg-Mg and Zn-Zn. After that, a series of molecular dynamics simulations of single Mg, Zn, and Mg21 Zn25, MgZn2, Mg2Zn11 alloys is performed at 300 K with the achieved F-S potential parameters, thereby proving the F-S potential parameters to be appropriate for the description of Zn-Mg alloys. The long-range F-S potential parameters of Zn and Zn, Mg and Mg, Zn and Mg are obtained.

        作者及机构信息

        • 1.

        • 基金项目:国家自然科学基金(批准号:50504010,50974083,50774112)、上海市青年科技启明星计划(批准号:07QA4021)、教育部长江学者和创新团队发展计划(批准号:IRT0739)和上海市教育委员会科研创新计划(批准号:09YZ24)资助的课题.

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      目录
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      • 文章访问数:6200
      • PDF下载量:901
      • 被引次数:0
      出版历程
      • 收稿日期:2010-07-24
      • 修回日期:2011-03-06
      • 刊出日期:2011-04-05

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