構造異方性を考慮した準調和近似に基づくMgの熱膨張挙動の第一原理解析  [in Japanese] First-Principles Analysis of Thermal Expansion Behavior of Mg Based on the Quasi-Harmonic Approximation Considering Structural Anisotropy  [in Japanese]

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Author(s)

    • 松原 和輝 MATSUBARA Kazuki
    • 大阪大学大学院基礎工学研究科機能創成専攻 Dept. Mech. Sci. and Bioeng., Grad. School of Eng. Sci., Osaka Univ.
    • 君塚 肇 KIMIZUKA Hajime
    • 大阪大学大学院基礎工学研究科機能創成専攻 Dept. Mech. Sci. and Bioeng., Grad. School of Eng. Sci., Osaka Univ.
    • 尾方 成信 OGATA Shigenobu
    • 大阪大学大学院基礎工学研究科機能創成専攻 Dept. Mech. Sci. and Bioeng., Grad. School of Eng. Sci., Osaka Univ.

Abstract

The temperature dependence of thermal expansion of hexagonal close-packed Mg was analyzed based on the quasi-harmonic approximation (QHA) using first-principles density functional theory calculations. To consider the structural anisotropy of a Mg single crystal, we introduced two individual structural parameters into the QHA scheme so that static total energy and lattice vibration frequencies of the system were numerically described by the approximate polynomials as a function of the lattice parameters <i>a</i> and <i>c</i>. We found that our approach can successfully reproduce the thermal expansion behavior of Mg over the wide temperature range by adopting the second- and higher-order polynomial to describe the lattice vibration, in a manner consistent with the experimental measurements. The nonlinear dependence of the lattice vibration frequencies on the axial strain was suggested to play an important role in understanding the thermal expansion anisotropy due to the anharmonicity in the interatomic interactions.

Journal

  • Journal of the Society of Materials Science, Japan

    Journal of the Society of Materials Science, Japan 63(2), 188-193, 2014

    The Society of Materials Science, Japan

Codes

  • NII Article ID (NAID)
    130003393240
  • Text Lang
    JPN
  • ISSN
    0514-5163
  • Data Source
    J-STAGE 
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