Mechanical and thermal properties of γ-Mg2SiO4 under high temperature and high pressure conditions such as in mantle: A first principles study

Xing Feng, Jianwei Xiao, Roderick Melnik, Yoshiyuki Kawazoe, Bin Wen

研究成果: Article査読

11 被引用数 (Scopus)

抄録

γ-Mg2SiO4 is an important mineral in mantle, and our knowledge on its mechanical and thermal properties is critical for many areas of geological sciences. In this work, the crystal structure of γ-Mg2SiO4 under high temperature and high pressure conditions is optimized by using the GOMASC method, and the total energy, thermal expansion coefficients, and elastic constants at different temperature and pressure conditions are obtained. On the basis of phonon spectrum, group velocity, phase velocity, Grüneisen parameter, and thermal conductivity are calculated for γ-Mg2SiO4 under high temperature and high pressure conditions. These calculated results can provide an important reference for geological research.

本文言語English
論文番号104503
ジャーナルJournal of Chemical Physics
143
10
DOI
出版ステータスPublished - 2015 9 14

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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