Ferrous iron in post-perovskite from first-principles calculations

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• 作者：Razvan Caracas ; R.E. Cohen
• 关键词：Post-perovskite ; ; none ; color ; black"" href=""/science?_ob=MathURL&_method=retrieve&_udi=B6V6S-4SPJ1VP-8&_mathId=mml5&_user=10&_cdi=5822&_pii=S0031920108001210&_rdoc=4&_issn=00319201&_acct=C000050221&_version=1&_us
• 刊名：Physics of the Earth and Planetary Interiors
• 出版年：2008
• 出版时间：July 2008
• 年：2008
• 卷：168
• 期：3-4
• 页码：147-152
• 全文大小：803 K

文摘

We investigate by first-principles calculations the effect of ferrous iron, Fe²⁺, on the structure and the equation of state of MgSiO₃ post-perovskite. We find that ferrous iron is high-spin over the pressure range of the mantle assuming a ferromagnetic structure. The bulk modulus and the specific volume increase with the addition of ferrous iron to MgSiO₃. We find that Fe partitions preferentially to post-perovskite and broadens the two-phase pressure range.