Structural stability of the solid hydrogen structures by first principles under 60~160 GPa

Yan Hua Yin; Mei Sun; Zhi Kang Pang

doi:10.15918/j.tbit1001-0645.2017.02.019

Structural stability of the solid hydrogen structures by first principles under 60~160 GPa

Yan Hua Yin, Mei Sun, Zhi Kang Pang

化学与化工学院

Beijing Institute of Technology

科研成果: 期刊稿件 › 文章 › 同行评审

摘要

To research the structural stability of the solid hydrogen structures, the thermodynamic and dynamic properties of the solid hydrogen structures of II phase P6₃/m, P2₁/c, P6₃/mmc, Pca2₁ and III phase C2/c were calculated by first-principles calculations under 60~160 GPa. The results suggest that that only P6₃/m, C2/c and Pca2₁ are competitive structures. The Pca2₁, P6₃/m, and C2/c structures can stably exist in the pressure range 60~78, 78~90 GPa, and 116~160 GPa, respectively.

源语言	英语
页（从-至）	212-215
页数	4
期刊	Beijing Ligong Daxue Xuebao/Transaction of Beijing Institute of Technology
卷	37
期	2
DOI	https://doi.org/10.15918/j.tbit1001-0645.2017.02.019
出版状态	已出版 - 1 2月 2017

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10.15918/j.tbit1001-0645.2017.02.019

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Yin, Y. H., Sun, M., & Pang, Z. K. (2017). Structural stability of the solid hydrogen structures by first principles under 60~160 GPa. Beijing Ligong Daxue Xuebao/Transaction of Beijing Institute of Technology, 37(2), 212-215. https://doi.org/10.15918/j.tbit1001-0645.2017.02.019

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title = "Structural stability of the solid hydrogen structures by first principles under 60~160 GPa",

abstract = "To research the structural stability of the solid hydrogen structures, the thermodynamic and dynamic properties of the solid hydrogen structures of II phase P63/m, P21/c, P63/mmc, Pca21 and III phase C2/c were calculated by first-principles calculations under 60~160 GPa. The results suggest that that only P63/m, C2/c and Pca21 are competitive structures. The Pca21, P63/m, and C2/c structures can stably exist in the pressure range 60~78, 78~90 GPa, and 116~160 GPa, respectively.",

keywords = "Dynamic stability, First principles, Solid hydrogen, Thermodynamic stability",

author = "Yin, {Yan Hua} and Mei Sun and Pang, {Zhi Kang}",

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doi = "10.15918/j.tbit1001-0645.2017.02.019",

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T1 - Structural stability of the solid hydrogen structures by first principles under 60~160 GPa

AU - Yin, Yan Hua

AU - Sun, Mei

AU - Pang, Zhi Kang

PY - 2017/2/1

Y1 - 2017/2/1

N2 - To research the structural stability of the solid hydrogen structures, the thermodynamic and dynamic properties of the solid hydrogen structures of II phase P63/m, P21/c, P63/mmc, Pca21 and III phase C2/c were calculated by first-principles calculations under 60~160 GPa. The results suggest that that only P63/m, C2/c and Pca21 are competitive structures. The Pca21, P63/m, and C2/c structures can stably exist in the pressure range 60~78, 78~90 GPa, and 116~160 GPa, respectively.

AB - To research the structural stability of the solid hydrogen structures, the thermodynamic and dynamic properties of the solid hydrogen structures of II phase P63/m, P21/c, P63/mmc, Pca21 and III phase C2/c were calculated by first-principles calculations under 60~160 GPa. The results suggest that that only P63/m, C2/c and Pca21 are competitive structures. The Pca21, P63/m, and C2/c structures can stably exist in the pressure range 60~78, 78~90 GPa, and 116~160 GPa, respectively.

KW - Dynamic stability

KW - First principles

KW - Solid hydrogen

KW - Thermodynamic stability

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Structural stability of the solid hydrogen structures by first principles under 60~160 GPa

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