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Monovacancy formation energies and Fermi surface topological transitions in Pd-Ag alloys

机译:Pd-Ag合金的单空位形成能和费米表面拓扑转变

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摘要

Using first-principles mean-field alloy theory, we calculate the vacancy formation energies of the face-centered-cubic Pd-Ag alloys as a function of chemical composition. The effect of Fermi surface topological transition on the composition dependence of the vacancy formation energies is detectable and is consistent with what has previously been shown for the bulk properties of Pd_(1-x)Ag_x.
机译:使用第一原理平均场合金理论,我们计算了面心立方Pd-Ag合金的空位形成能随化学成分的变化。费米表面拓扑转变对空位形成能的成分依赖性的影响是可检测的,并且与先前针对Pd_(1-x)Ag_x的整体性质所显示的一致。

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  • 来源
    《Physical review》 |2015年第22期|224107.1-224107.9|共9页
  • 作者单位

    Division of Materials Theory, Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20, Uppsala, Sweden;

    Royal Institute of Technology (KTH), Stockholm, Sweden;

    Division of Materials Theory, Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20, Uppsala, Sweden,Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology (KTH), SE-100 44 Stockholm, Sweden,Research Institute for Solid State Physics and Optics, Wigner Research Center for Physics, P.O. Box 49, HU-1525 Budapest, Hungary;

    Division of Materials Theory, Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20, Uppsala, Sweden;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    total energy and cohesive energy calculations; transition metals and alloys; metals, semimetals, and alloys;

    机译:总能量和内聚能计算;过渡金属和合金;金属;半金属和合金;

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