High-Pressure Evolution of Crystal Bonding Structures and Properties of FeOOH

被引：75

作者：

Lu, Cheng ^{[1
]}

Chen, Changfeng ^{[1
]}

机构：

[1] Univ Nevada, High Pressure Sci & Engn Ctr, Dept Phys & Astron, Las Vegas, NV 89154 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2018年 / 9卷 / 09期

关键词：

PREFERRED ORIENTATION; SEISMIC ANISOTROPY; AB-INITIO; WATER; IRON; STABILITY; SURFACE; TRANSITION; GOETHITE; VELOCITY;

D O I：

10.1021/acs.jpclett.8b00947

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Recent conflicting reports on the high-pressure structural evolution of iron oxide-hydroxide (FeOOH) offer starkly contrasting scenarios for the hydrogen and oxygen cycles in Earth's interior. Here we explore the crystal structures of FeOOH using an advanced search algorithm combined with first-principles calculations. Our results indicate a phase transition around 70 GPa from the known epsilon-FeOOH to a new pyrite-type FeOOH (P-FeOOH) phase, and the two phases remain nearly degenerate in an unusually large pressure range. These findings clarify and explain the experimentally observed structural evolution and extensive phase coexistence. Moreover, our structure search identifies a previously unknown monoclinic (M-FeOOH) phase that is energetically close to P-FeOOH at pressures near the core-mantle boundary. We further reveal that the high-pressure FeOOH phases exhibit remarkably distinct sound-velocity profiles, providing key material properties essential to interpreting seismic data and elucidating FeOOH's influence on geophysical and geochemical processes in deep Earth.

引用

页码：2181 / 2185

页数：9

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