Structural investigation of solid methane at high pressure

Juan Zhao; Wan Xiang Feng; Zhi Ming Liu; Yan Ming Ma; Zhi He; Tian Cui; Guang Tian Zou

doi:10.1088/0256-307X/27/6/066101

Structural investigation of solid methane at high pressure

Juan Zhao, Wan Xiang Feng, Zhi Ming Liu, Yan Ming Ma, Zhi He, Tian Cui^*, Guang Tian Zou

^*Corresponding author for this work

Jilin University

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

Abstract

High pressure studies of solid methane are performed using both classical simulated annealing and first-principles methods. A series of simulated annealing and geometry optimization reveal a monoclinic P2₁/b structure with the unit cell containing four methane molecules. The phonon dispersion curves and vibrational density of states indicate that this structure is stable in the pressure range 10-90 GPa. The electronic band structure and density of states show that this structure has not metalized until 90 GPa.

Original language	English
Article number	066101
Journal	Chinese Physics Letters
Volume	27
Issue number	6
DOIs	https://doi.org/10.1088/0256-307X/27/6/066101
Publication status	Published - 2010
Externally published	Yes

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title = "Structural investigation of solid methane at high pressure",

abstract = "High pressure studies of solid methane are performed using both classical simulated annealing and first-principles methods. A series of simulated annealing and geometry optimization reveal a monoclinic P21/b structure with the unit cell containing four methane molecules. The phonon dispersion curves and vibrational density of states indicate that this structure is stable in the pressure range 10-90 GPa. The electronic band structure and density of states show that this structure has not metalized until 90 GPa.",

author = "Juan Zhao and Feng, {Wan Xiang} and Liu, {Zhi Ming} and Ma, {Yan Ming} and Zhi He and Tian Cui and Zou, {Guang Tian}",

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T1 - Structural investigation of solid methane at high pressure

AU - Zhao, Juan

AU - Feng, Wan Xiang

AU - Liu, Zhi Ming

AU - Ma, Yan Ming

AU - He, Zhi

AU - Cui, Tian

AU - Zou, Guang Tian

PY - 2010

Y1 - 2010

N2 - High pressure studies of solid methane are performed using both classical simulated annealing and first-principles methods. A series of simulated annealing and geometry optimization reveal a monoclinic P21/b structure with the unit cell containing four methane molecules. The phonon dispersion curves and vibrational density of states indicate that this structure is stable in the pressure range 10-90 GPa. The electronic band structure and density of states show that this structure has not metalized until 90 GPa.

AB - High pressure studies of solid methane are performed using both classical simulated annealing and first-principles methods. A series of simulated annealing and geometry optimization reveal a monoclinic P21/b structure with the unit cell containing four methane molecules. The phonon dispersion curves and vibrational density of states indicate that this structure is stable in the pressure range 10-90 GPa. The electronic band structure and density of states show that this structure has not metalized until 90 GPa.

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DO - 10.1088/0256-307X/27/6/066101

M3 - Article

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SN - 0256-307X

VL - 27

JO - Chinese Physics Letters

JF - Chinese Physics Letters

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ER -

Structural investigation of solid methane at high pressure

Abstract

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