Atomistic simulation of the structural and elastic properties of magnesite

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• 作者：ZI-JIANG LIU ; XIAO-WEI SUN ; TING SONG ; YUAN GUO…
• 关键词：Magnesite ; structural property ; elastic property ; high pressure.
• 刊名：Bulletin of Materials Science
• 出版年：2016
• 出版时间：September 2016
• 年：2016
• 卷：39
• 期：5
• 页码：1319-1325
• 全文大小：391 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Materials Science
  Engineering, general
  
• 出版者：Springer India
• ISSN：0973-7669
• 卷排序：39

文摘

Atomistic simulation was carried out to study the structural and elastic properties of MgCO\(_{\boldsymbol {3}}\) magnesite within the pressure range of the Earth’s mantle based on a novel force field. The lattice parameters and elastic constants as a function of pressure up to 150 GPa are calculated. The results are in good agreement with the available experimental data and previous theoretical results, showing no phase transition over the pressure range of interest. We also found that magnesite exhibits a strong anisotropy throughout the lower mantle and that the nature of the anisotropy changes significantly with depth.