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首页> 外文期刊>Physical review >Elastic properties of fcc Fe-Mn-X (X=Cr, Co, Ni, Cu) alloys from first-principles calculations
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Elastic properties of fcc Fe-Mn-X (X=Cr, Co, Ni, Cu) alloys from first-principles calculations

机译：通过第一性原理计算的fcc Fe-Mn-X（X = Cr，Co，Ni，Cu）合金的弹性性能

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摘要

The influence of the valence electron concentration of X in fcc Fe-Mn-X (X=Cr, Co, Ni, Cu) alloys on the elastic and magnetic properties has been studied by means of ab initio calculations for alloy element concentrations of up to 8 at. % X. We observe that Cu increases the bulk-to-shear modulus (B/G) ratio by 19.2%. Simultaneously magnetic moments of Fe and Mn increase strongly. The other alloying elements induce less significant changes in B/G. The trends in B/G may be understood by considering the changes in G induced by the variation in valence electron concentration (VEC). As the VEC is increased, more pronounced metallic bonds are formed, giving rise to smaller shear modulus values. The changes in magnetic moments may be explained by the magnetovolume effect. Alloys with smaller VEC as Fe-Mn exhibit a decrease in local magnetic moments and equilibrium lattice parameters, while alloys with larger VEC as Fe-Mn demonstrate an increase in local magnetic moments and equilibrium lattice parameters. These data provide the basis for the design of Mn-rich steels with enhanced elastic properties.
机译：已经通过从头算来计算fcc Fe-Mn-X（X = Cr，Co，Ni，Cu）合金中X的价电子浓度对弹性和磁性能的影响。 8点％X。我们观察到Cu使体积-剪切模量（B / G）比增加了19.2％。同时，Fe和Mn的磁矩大大增加。其他合金元素引起的B / G变化较小。通过考虑价电子浓度（VEC）的变化引起的G的变化，可以理解B / G的趋势。随着VEC的增加，会形成更明显的金属键，从而导致较小的剪切模量值。磁矩的变化可以通过磁烟流效应来解释。 VEC较小的合金（如Fe-Mn）表现出局部磁矩和平衡晶格参数的减小，而VEC较大的合金（如Fe-Mn）表现出局部磁矩和平衡晶格参数的增大。这些数据为设计具有增强的弹性性能的富锰钢提供了基础。

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  • 来源
    《Physical review》 |2013年第22期|224103.1-224103.6|共6页
  • 作者

    S. Reeh; D. Music; M. Ekholm; A. Abrikosov; J. M. Schneider;

  • 作者单位

    Materials Chemistry, RWTH Aachen University, D-52056 Aachen, Germany;

    Materials Chemistry, RWTH Aachen University, D-52056 Aachen, Germany;

    Materials Chemistry, RWTH Aachen University, D-52056 Aachen, Germany;

    Department of Physics, Chemistry and Biology, Linkoeping University, SE-58183 Linkoeping, Sweden,Swedish e-Science Research Centre (SeRC), Linkoeping University, SE-58183 Linkoeping, Sweden;

    Materials Chemistry, RWTH Aachen University, D-52056 Aachen, Germany;

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  • 正文语种 eng
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  • 关键词

    local moment in compounds and alloys; kondo effect; valence fluctuations; heavy fermions;

    机译：化合物和合金中的局部矩;近藤效应;化合价涨落;重费米子;

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