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

• 松原 和輝

  大阪大学大学院基礎工学研究科機能創成専攻

• 君塚 肇

  大阪大学大学院基礎工学研究科機能創成専攻

• 尾方 成信

  大阪大学大学院基礎工学研究科機能創成専攻

書誌事項

タイトル別名

• First-Principles Analysis of Thermal Expansion Behavior of Mg Based on the Quasi-Harmonic Approximation Considering Structural Anisotropy
• コウゾウ イホウセイ オ コウリョ シタ ジュンチョウワ キンジ ニ モトズク Mg ノ ネツ ボウチョウ キョドウ ノ ダイイチ ゲンリ カイセキ

抄録

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 a and c. 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.

収録刊行物

• 材料

  材料 63 (2), 188-193, 2014

  公益社団法人 日本材料学会

キーワード

• Magnesium
• Hexagonal close-packed structure
• Thermal expansion
• First-principles calculation
• Quasi-harmonic approximation
• Lattice vibration

詳細情報

• CRID: 1390001205443814912
• NII論文ID: 130003393240
• NII論文ID: 40019989787
• NII書誌ID: AN00096175
• DOI: 10.2472/jsms.63.188
• ISSN: 18807488
• ISSN: 05145163
• NDL書誌ID: 025290864
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I025290864
• 本文言語コード: ja
• データソース種別:
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