Predicted new structures of polymeric nitrogen under 100-600 GPa

Mei Sun; Yanhua Yin; Zhikang Pang

doi:10.1016/j.commatsci.2014.11.040

Predicted new structures of polymeric nitrogen under 100-600 GPa

Mei Sun, Yanhua Yin^*, Zhikang Pang

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

Beijing Institute of Technology

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

25 Citations (Scopus)

Abstract

Six new polymeric nitrogen structures (P2₁/m, C2/c, P2₁2₁2₁-500, Pnnm, P2₁ and Cmc21) are predicted by the USPEX in the pressure ranges of 100-600 GPa and further investigated using the first-principles density functional theory for the first time. The thermodynamic stabilities, mechanical stabilities and dynamical stabilities of these six phases are explored at 100-600 GPa, respectively. The results show Cmc21 is a metastable phase without metallic property at the pressure ranging from 100 to 600 GPa.

Original language	English
Pages (from-to)	399-404
Number of pages	6
Journal	Computational Materials Science
Volume	98
DOIs	https://doi.org/10.1016/j.commatsci.2014.11.040
Publication status	Published - 15 Feb 2015

Keywords

Electronic property
First-principles
Polymeric nitrogen
Stability

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10.1016/j.commatsci.2014.11.040

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title = "Predicted new structures of polymeric nitrogen under 100-600 GPa",

abstract = "Six new polymeric nitrogen structures (P21/m, C2/c, P212121-500, Pnnm, P21 and Cmc21) are predicted by the USPEX in the pressure ranges of 100-600 GPa and further investigated using the first-principles density functional theory for the first time. The thermodynamic stabilities, mechanical stabilities and dynamical stabilities of these six phases are explored at 100-600 GPa, respectively. The results show Cmc21 is a metastable phase without metallic property at the pressure ranging from 100 to 600 GPa.",

keywords = "Electronic property, First-principles, Polymeric nitrogen, Stability",

author = "Mei Sun and Yanhua Yin and Zhikang Pang",

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T1 - Predicted new structures of polymeric nitrogen under 100-600 GPa

AU - Sun, Mei

AU - Yin, Yanhua

AU - Pang, Zhikang

PY - 2015/2/15

Y1 - 2015/2/15

N2 - Six new polymeric nitrogen structures (P21/m, C2/c, P212121-500, Pnnm, P21 and Cmc21) are predicted by the USPEX in the pressure ranges of 100-600 GPa and further investigated using the first-principles density functional theory for the first time. The thermodynamic stabilities, mechanical stabilities and dynamical stabilities of these six phases are explored at 100-600 GPa, respectively. The results show Cmc21 is a metastable phase without metallic property at the pressure ranging from 100 to 600 GPa.

AB - Six new polymeric nitrogen structures (P21/m, C2/c, P212121-500, Pnnm, P21 and Cmc21) are predicted by the USPEX in the pressure ranges of 100-600 GPa and further investigated using the first-principles density functional theory for the first time. The thermodynamic stabilities, mechanical stabilities and dynamical stabilities of these six phases are explored at 100-600 GPa, respectively. The results show Cmc21 is a metastable phase without metallic property at the pressure ranging from 100 to 600 GPa.

KW - Electronic property

KW - First-principles

KW - Polymeric nitrogen

KW - Stability

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DO - 10.1016/j.commatsci.2014.11.040

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EP - 404

JO - Computational Materials Science

JF - Computational Materials Science

ER -

Predicted new structures of polymeric nitrogen under 100-600 GPa

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Keywords

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