Stability and metallization of solid oxygen under high pressure

The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be thermodynamically stable in this pressure range at elevat...

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Veröffentlicht in:	arXiv.org 2019-02
Hauptverfasser:	Elatresh, S F, Bonev, S A
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Sprache:	eng
Schlagworte:	Anharmonicity First principles High temperature Metallizing Molecular structure Oxygen Phase diagrams Stability Transition pressure
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description	The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be thermodynamically stable in this pressure range at elevated temperatures above the $\epsilon$(${O_8}$) phase. Long-standing disagreements between theory and experiment for the stability of $\epsilon$(${O_8}$), its metallic character, and the transition pressure to the $\zeta$ oxygen phase are resolved. Crucial for obtaining these results are the inclusion of anharmonic lattice dynamics effects and accurate calculations of exchange interactions in the presence of thermal disorder.
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A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be thermodynamically stable in this pressure range at elevated temperatures above the $\epsilon$(${O_8}$) phase. Long-standing disagreements between theory and experiment for the stability of $\epsilon$(${O_8}$), its metallic character, and the transition pressure to the $\zeta$ oxygen phase are resolved. Crucial for obtaining these results are the inclusion of anharmonic lattice dynamics effects and accurate calculations of exchange interactions in the presence of thermal disorder.</description><identifier>EISSN: 2331-8422</identifier><language>eng</language><publisher>Ithaca: Cornell University Library, arXiv.org</publisher><subject>Anharmonicity ; First principles ; High temperature ; Metallizing ; Molecular structure ; Oxygen ; Phase diagrams ; Stability ; Transition pressure</subject><ispartof>arXiv.org, 2019-02</ispartof><rights>2019. 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subjects	Anharmonicity First principles High temperature Metallizing Molecular structure Oxygen Phase diagrams Stability Transition pressure
title	Stability and metallization of solid oxygen under high pressure
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