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首页> 外文期刊>Materials Chemistry and Physics >A new approach to establish both stable and metastable phase equilibria for fcc ordered/disordered phase transition: application to the Al-Ni and Ni-Si systems
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A new approach to establish both stable and metastable phase equilibria for fcc ordered/disordered phase transition: application to the Al-Ni and Ni-Si systems

机译:为fcc有序/无序相变建立稳定和亚稳态相平衡的新方法:应用于Al-Ni和Ni-Si系统

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摘要

Both two-sublattice (2SL) and four-sublattice (4SL) models in the framework of the compound energy formalism can be used to describe the fcc ordered/disordered transitions. When transferring the parameters of 2SL disregarding the metastable ordered states into those of 4SL, inconsistence in either stable or metastable phase diagrams could appear, as detected in both Al-Ni and Ni-Si systems. To avoid such a kind of drawback, this behavior was analyzed and investigated in the Ni-Si and Al-Ni systems with the aid of first-principle calculations. Furthermore, a new approach considering both the stable and metastable fcc ordered phase equilibria deduced from the first-principles calculations was proposed to perform a reliable thermodynamic modeling for the fcc ordered/disordered transition. The Ni-Si system was then thermodynamically assessed using the presently proposed approach. The good agreement between the calculation and experiments demonstrates the reliability of the proposed approach. It is expected that the approach is valid for other systems showing complex ordered/disordered transitions.
机译:在复合能量形式主义框架内的两个子格(2SL)和四个子格(4SL)模型都可以用来描述fcc有序/无序过渡。当将不考虑亚稳态有序状态的2SL的参数转换为4SL的参数时,在Al-Ni和Ni-Si系统中都可能会发现在稳定相图或亚稳态相图中的不一致。为避免此类缺陷,借助第一性原理计算,在Ni-Si和Al-Ni系统中对此行为进行了分析和研究。此外,提出了一种同时考虑从第一性原理计算得出的稳定和亚稳态的fcc有序相平衡的新方法,以对fcc有序/无序转变进行可靠的热力学建模。然后使用目前提出的方法对Ni-Si系统进行热力学评估。计算与实验之间的良好一致性证明了该方法的可靠性。预期该方法对显示复杂的有序/无序过渡的其他系统有效。

著录项

  • 来源
    《Materials Chemistry and Physics》 |2012年第1期|94-105|共12页
  • 作者单位

    State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083, PR China;

    Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-Universitat Bochum, Stiepeler Str. 129, 44801 Bochum, Germany;

    State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083, PR China;

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

    State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083, PR China;

    State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083, PR China;

    State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083, PR China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    intermetallic compounds; Ab initio calculations; computer modeling and simulation; phase equilibria;

    机译:金属间化合物从头算起;计算机建模与仿真;相平衡;

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