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Role of magnetism in Cu precipitation in α-Fe

机译:磁性在α-Fe中Cu沉淀中的作用

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摘要

The temperature-dependent solubility of Cu in a-Fe and initial stages of Cu precipitation are investigated in first-principles calculations and statistical thermodynamic and kinetic modeling based on ab initio effective interactions. We demonstrate that the weakening of the phase separation tendency with increasing temperature, especially close to the magnetic phase transition, is related to the strong dependence of the "chemical" interactions on the global magnetic state. At the same time, our calculations demonstrate that the vibrational contribution obtained in the quasiharmonic approximation is relatively small for temperatures near the Curie point. The results of Monte Carlo simulations of Cu solubility and clustering are in good agreement with experimental data.
机译:在第一性原理计算以及基于从头算起的有效相互作用的统计热力学和动力学模型中,研究了Cu在a-Fe中的温度依赖性溶解度以及Cu沉淀的初始阶段。我们证明,随着温度的升高,尤其是接近磁性相变,相分离趋势的减弱与“化学”相互作用对整体磁性态的强烈依赖性有关。同时,我们的计算表明,对于居里点附近的温度,在准谐波近似中获得的振动贡献相对较小。铜溶解度和聚类的蒙特卡罗模拟结果与实验数据吻合良好。

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  • 来源
    《Physical review》 |2013年第17期|174113.1-174113.13|共13页
  • 作者单位

    Institute of Quantum Materials Science, Ekaterinburg 620107, Russia,Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden,Magnitogorsk State Technical University, Magnitogorsk 455000, Russia,Institute of Metal Physics, Ural Division RAS, Ekaterinburg 620219, Russia;

    Institute of Quantum Materials Science, Ekaterinburg 620107, Russia,Institute of Metal Physics, Ural Division RAS, Ekaterinburg 620219, Russia;

    Institute of Quantum Materials Science, Ekaterinburg 620107, Russia,Institute of Metal Physics, Ural Division RAS, Ekaterinburg 620219, Russia;

    Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden,Materials Center Leoben Forschung GmbH, Roseggerstrasse 12, A-8700 Leoben, Austria;

    Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden;

    Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden;

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

    fe and its alloys;

    机译:铁及其合金;

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