1813 SiO_2多形の機械的性質とauxetic挙動の原子論的シミュレーション(J06-2 マイクロ・ナノ構造と特性評価,J06 計算マイクロ・ナノメカニクス)

概要

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The structural changes with volume expansion in low-temperature (α) phases of quartz and cristobalite, the typical polymorphs of silicon dioxide (SiO_2), 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 SiO_4 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. Our calculated elastic properties are found to be in good agreement with the experimental data.
一般社団法人日本機械学会の論文
2005-09-18