@article{5f623a7a1db546539124a9d8f72041ec,
title = "First-Principles Study of FeO2Hx Solid and Melt System at High Pressures: Implications for Ultralow-Velocity Zones",
abstract = "Pyrite-type FeO2Hx (P phase) has recently been suggested as a possible alternative to explain ultralow-velocity zones due to its low seismic velocity and high density. Here we report the results on the congruent melting temperature and melt properties of P phase at high pressures from first-principles molecular dynamics simulations. The results show that P phase would likely be melted near the core–mantle boundary. Liquid FeO2Hx has smaller density and smaller bulk sound velocity compared to the isochemical P phase. As such, relatively small amounts of liquid FeO2Hx could account for the observed seismic anomaly of ultralow-velocity zones. However, to maintain the liquid FeO2Hx within the ultralow-velocity zones against compaction requires special physical conditions, such as relatively high viscosity of the solid matrix and/or vigorous convection of the overlying mantle.",
author = "Jie Deng and Karki, {Bijaya B.} and Ghosh, {Dipta B.} and Lee, {Kanani K.M.}",
note = "Funding Information: We thank Felipe Gonz{\'a}lez‐Cataldo and Qijun Hong for the discussions. We are grateful to the three anonymous reviewers for very useful comments and suggestions that improved the manuscript. The research is supported by NSF grants to K.K.M. Lee (EAR‐ 1321956 and EAR‐1551348) and B.B. Karki (EAR 1764140). We thank the Yale Center for Research Computing for the guidance and use of the research computing infrastructure, specifically Kaylea Nelson. High‐performance computing resources were also provided by Louisiana State University. The thermodynamic data presented in this study can be derived from our equation of state. The data used are listed in the references, figures, and tables. Funding Information: We thank Felipe Gonz?lez-Cataldo and Qijun Hong for the discussions. We are grateful to the three anonymous reviewers for very useful comments and suggestions that improved the manuscript. The research is supported by NSF grants to K.K.M. Lee (EAR-1321956 and EAR-1551348) and B.B. Karki (EAR 1764140). We thank the Yale Center for Research Computing for the guidance and use of the research computing infrastructure, specifically Kaylea Nelson. High-performance computing resources were also provided by Louisiana State University. The thermodynamic data presented in this study can be derived from our equation of state. The data used are listed in the references, figures, and tables. Publisher Copyright: {\textcopyright}2019. American Geophysical Union. All Rights Reserved.",
year = "2019",
month = may,
doi = "10.1029/2019JB017376",
language = "English (US)",
volume = "124",
pages = "4566--4575",
journal = "Journal of Geophysical Research: Solid Earth",
issn = "2169-9313",
publisher = "American Geophysical Union",
number = "5",
}