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Solute drag by vacancies in body-centered cubic alloys

机译：空位溶解体心立方合金的阻力

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摘要

Transport coefficients, the elements of the so-called Onsager matrix, are essential quantities for modeling solid-state kinetics controlled by diffusion. Focusing on diffusion in binary alloys with a body-centered cubic crystal structure, we investigate the drag of solute atoms by vacancies, an effect induced by kinetic correlations. To accomplish this, an analytic method-the self-consistent mean field method-is extended to take into account interactions between the solute atom and a vacancy up to the third nearest neighbor sites. We identify kinetic effects involving one or more frequencies. Analytic results are compared with select atomic kinetic Monte Carlo simulations. We show that (1) solute drag is a more general phenomena than previously assumed, (2) it can induced by association and dissociation exchanges, and (3) we identify the mechanisms involved.
机译：输运系数是所谓的Onsager矩阵的元素，对于建模由扩散控制的固态动力学是必不可少的。着重研究具有体心立方晶体结构的二元合金中的扩散，我们研究了空位对溶质原子的阻力，这是由动力学相关性引起的。为此，扩展了一种分析方法（自洽均值场方法），以考虑溶质原子和空位到第三最近邻点之间的相互作用。我们确定涉及一个或多个频率的动力学效应。将分析结果与选定的原子动力学蒙特卡洛模拟进行比较。我们证明（1）溶质阻力是比以前假定的更普遍的现象；（2）它可以由缔合和解离交换引起；（3）我们确定了所涉及的机理。

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  • 来源
    《Physical review》 |2013年第13期|134201.1-134201.16|共16页
  • 作者

    Thomas Gamier; Maylise Nastar; Pascal Bellon; Dallas R. Trinkle;

  • 作者单位

    CEA, DEN, Service de Recherches de Metallurgie Physique, F-91191 Gif-sur-Yvette, France,Department of Materials Science and Engineering, University of Illinois, Urbana-Champaign, Urbana, Illinois 61801, USA;

    CEA, DEN, Service de Recherches de Metallurgie Physique, F-91191 Gif-sur-Yvette, France;

    Department of Materials Science and Engineering, University of Illinois, Urbana-Champaign, Urbana, Illinois 61801, USA;

    Department of Materials Science and Engineering, University of Illinois, Urbana-Champaign, Urbana, Illinois 61801, USA;

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  • 正文语种 eng
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  • 关键词

    metals and alloys; self-diffusion in metals, semimetals, and alloys; electronic conduction in metals and alloys;

    机译：金属和合金;在金属;半金属和合金中的自扩散;金属和合金中的电子传导;

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