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• W2528952364 abstract "The structure, bonding, and other properties of phases in the carbon-hydrogen system over a range of conditions are of considerable importance to a broad range of scientific problems. However, the phase diagram of the C-H system at high pressures and temperatures is still not known. To search for new low-energy hydrocarbon structures, we carried out systematic structure prediction calculations for the C-H system from 100 to 300 GPa. We confirmed several previously predicted structures but found additional compositions that adopt more stable structures. In particular, a C2H4 structure is found that has an indirect band gap, and phonon calculations confirm that it is dynamically stable over a broad pressure range. We also identify more carbon-rich structures that are energetically favorable. The results are important for understanding carbon-hydrogen interactions in high-pressure experiments, dense astrophysical environments and the deep carbon cycle in planetary interiors." @default.
• W2528952364 created "2016-10-14" @default.
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• W2528952364 date "2016-10-11" @default.
• W2528952364 modified "2023-10-03" @default.
• W2528952364 title "Dense Hydrocarbon Structures at Megabar Pressures" @default.
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• W2528952364 doi "https://doi.org/10.1021/acs.jpclett.6b02001" @default.
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