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Stability of fcc phase FeH to 137 GPa

  • Chie Kato ORCID logo EMAIL logo , Koichiro Umemoto , Kenji Ohta , Shoh Tagawa , Kei Hirose and Yasuo Ohishi
Published/Copyright: June 4, 2020
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Abstract

We examined the crystal structure of FeHX (X~1) (FeH hereafter) at high pressure and temperature by X‑ray diffraction up to 137 GPa. Results show that FeH adopts a face-centered cubic (fcc) structure at pressures of 43 to 137 GPa and temperatures of ~1000 to 2000 K. Our study revises a phase diagram of stoichiometric FeH in which fcc has a wider-than-expected stability field at high pressure and temperature. Based on our findings, the FeH end-member of the Fe-FeH system is expected to be stable in the fcc structure at the P-T conditions of the Earth’s core, rather than in the double-hexagonal close packed (dhcp) structure as previously reported. We compared the experimentally determined unit-cell volumes of FeH with those from ab initio calculations. Additionally, we observed a change in compressibility at ~60 GPa, which could be attributed to a magnetic transition—an interpretation supported by our ab initio computations.

Acknowledgments and funding

We thank two anonymous reviewers for their constructive comments that improved the quality of the manuscript. In situ XRD measurements were performed at BL10XU, SPring-8 (proposal no. 2014A0080, 2014B0080, 2015A0080, 2015B0080, and 2016B0080). Calculations were performed at ELSI and supported by JSPS Kakenhi (Grant number: 17K05627).

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Received: 2019-06-12
Accepted: 2020-01-11
Published Online: 2020-06-04
Published in Print: 2020-06-25

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