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DOI	10.1073/pnas.2026360118
	Rules of formation of H-C-N-O compounds at high pressure and the fates of planetary ices
	Conway L.J.; Pickard C.J.; Hermann A.
发表日期	2021
ISSN	0027-8424
卷号	118 期号:19
英文摘要	The solar system's outer planets, and many of their moons, are dominated by matter from the H-C-N-O chemical space, based on solar system abundances of hydrogen and the planetary ices H2O, CH4, and NH3. In the planetary interiors, these ices will experience extreme pressure conditions, around 5 Mbar at the Neptune mantle-core boundary, and it is expected that they undergo phase transitions, decompose, and form entirely new compounds. While temperature will dictate the formation of compounds, groundstate density functional theory allows us to probe the chemical effects resulting from pressure alone. These structural developments in turn determine the planets' interior structures, thermal evolution, and magnetic field generation, among others. Despite its importance, the H-C-N-O system has not been surveyed systematically to explore which compounds emerge at high-pressure conditions, and what governs their stability. Here, we report on and analyze an unbiased crystal structure search among H-C- N-O compounds between 1 and 5 Mbar. We demonstrate that simple chemical rules drive stability in this composition space, which explains why the simplest possible quaternary mixture HCNO-isoelectronic to diamond-emerges as a stable compound and discuss dominant decomposition products of planetary ice mixtures. © 2021 National Academy of Sciences. All rights reserved.
英文关键词	H-C-N-O chemistry; High pressure; Planetary ices; Structure search
语种	英语
scopus关键词	carbon; hydrogen; nitrogen; oxygen; Article; astronomy; chemical bond; complex formation; crystal structure; magnetic field; priority journal; Quaternary (period)
来源期刊	Proceedings of the National Academy of Sciences of the United States of America
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/238568
作者单位	Centre for Science at Extreme Conditions, The University of Edinburgh, Edinburgh, EH9 3FD, United Kingdom; School of Physics and Astronomy, The University of Edinburgh, Edinburgh, EH9 3FD, United Kingdom; Department of Materials Science & Metallurgy, University of Cambridge, Cambridge, CB3 0FS, United Kingdom; Advanced Institute for Materials Research, Tohoku University, Sendai, 980-8577, Japan
推荐引用方式 GB/T 7714	Conway L.J.,Pickard C.J.,Hermann A.. Rules of formation of H-C-N-O compounds at high pressure and the fates of planetary ices[J],2021,118(19).
APA	Conway L.J.,Pickard C.J.,&Hermann A..(2021).Rules of formation of H-C-N-O compounds at high pressure and the fates of planetary ices.Proceedings of the National Academy of Sciences of the United States of America,118(19).
MLA	Conway L.J.,et al."Rules of formation of H-C-N-O compounds at high pressure and the fates of planetary ices".Proceedings of the National Academy of Sciences of the United States of America 118.19(2021).