Spin Crossover in Ferropericlase from First-Principles Molecular Dynamics

被引：66

作者：

Holmstroem, E. ^{[1
]}

Stixrude, L. ^{[1
]}

机构：

[1] UCL, Dept Earth Sci, London WC1E 6BT, England

来源：

PHYSICAL REVIEW LETTERS | 2015年 / 114卷 / 11期

基金：

欧洲研究理事会;

关键词：

EARTHS LOWER MANTLE; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; HIGH-PRESSURE; AB-INITIO; IRON; TRANSITION; MAGNESIOWUSTITE; CONDUCTIVITY; (MG; FE)O;

D O I：

10.1103/PhysRevLett.114.117202

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Ferropericlase, (Mg,Fe)O, is the second-most abundant mineral of Earth's lower mantle. With increasing pressure, the Fe ions in the material begin to collapse from a magnetic to nonmagnetic spin state. We present a finite-temperature first-principles phase diagram of this spin crossover, finding a broad pressure range with coexisting magnetic and nonmagnetic ions due to favorable enthalpy of mixing of the two. Furthermore, we find the electrical conductivity of the mineral to reach semimetallic values inside Earth.

引用

页数：5

共 51 条

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[2]

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