Evaluation of Mechanical Properties and Negative Poisson's Ratio Behavior in Crystalline SiO2 Materials: An Atomistic Approach

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  • KIMIZUKA Hajime
    Department of Mechanical Engineering, Graduate School of Engineering, Osaka University
  • OGATA Shigenobu
    Department of Mechanical Engineering, Graduate School of Engineering, Osaka University
  • SHIBUTANI Yoji
    Department of Mechanical Engineering, Graduate School of Engineering, Osaka University

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  • 原子論的アプローチによるＳｉＯ２結晶材料の機械的特性と負のポアソン比の挙動の評価
  • ゲンシロンテキ アプローチ ニ ヨル SiO2 ケッショウ ザイリョウ ノ キカイテキ トクセイ ト フ ノ ポアソンヒ ノ キョドウ ノ ヒョウカ

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The structural changes with volume expansion in low-temperature (a) phases of quartz and cristobalite, the typical polymorphs of silicon dioxide (SiO2), have been studied through first-principles calculations using the projector-augmented-wave (PAW) method, with particular emphasis on their negative Poisson's ratio behavior. The dominant mechanism of expansion is the increase of the Si-O-Si angles within their crystalline structures, whereas the SiO4 tetrahedron undergoes only a slight distortion. We provide theoretical ab initio results for a complete set of independent elastic constants of quartz and cristobalite with volume expansion. For comparison, the adiabatic elastic constants of both polymorphs are evaluated at finite temperatures, using the molecular-dynamics simulations with a nonempirical pairwise potential. Our calculated elastic properties are found to be in good agreement with the experimental data.

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