First-principles study of spin transition and seismic properties of ferric iron-bearing post-perovskite with oxygen vacancy

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• 作者：Benzhou Gao (1)
  Kaihua He (1)
  Qili Chen (1)
  Xicheng Wang (1)
  Qingbo Wang (1)
  Miao Wan (1)
  Guangfu Ji (2)
  
  1. Faculty of Mathematics and Physics ; China University of Geosciences ; Wuhan ; 430074 ; China
  2. Laboratory for Shock Wave and Detonation Physics ; China Academy of Engineering Physics ; Mianyang ; 621900 ; China
  
• 关键词：First principles ; Spin transition ; Seismic property ; Post ; perovskite
• 刊名：Physics and Chemistry of Minerals
• 出版年：2015
• 出版时间：February 2015
• 年：2015
• 卷：42
• 期：2
• 页码：163-169
• 全文大小：1,155 KB
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• 刊物类别：Earth and Environmental Science
• 刊物主题：Earth sciences
  Mineralogy
  Crystallography
  Geochemistry
  Mineral Resources
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1432-2021

文摘

The spin states, elastic properties and seismic velocities of ferric iron-bearing post-perovskite MgSiO3 (pPv) with single oxygen vacancy [Mg8(Si6,Fe2)O23 and Mg16(Si14,Fe2)O47] were calculated by first principles based on density functional theory. The effects of ferric iron and oxygen vacancy on seismic waves were studied for the host pPv subjected to a hydrostatic pressure. Calculations revealed a new spin transition from intermediate-spin to low-spin states with increasing pressure. As a result, the volume was reduced and the elastic constants were modified, producing a clear decrease in the seismic velocities of both compressive wave and shear wave due to the reduction of bulk modulus and shear modulus. The ferric iron and oxygen vacancy also had a minor effect on wave anisotropy.