Pressure-dependent mechanical stability of simple cubic carbon

Bin Wen; Seiichi Takami; Yoshiyuki Kawazoe; Tadafumi Adschiri

doi:10.1016/j.physb.2011.04.009

Pressure-dependent mechanical stability of simple cubic carbon

Bin Wen, Seiichi Takami, Yoshiyuki Kawazoe, Tadafumi Adschiri

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

6 Citations (Scopus)

Abstract

The pressure-dependent energetic and mechanical stabilities of simple cubic carbon were studied using first-principles calculations. The enthalpies of graphite, diamond, BC8, and simple cubic carbon were calculated, and it was found that simple cubic carbon was the most energetically stable polytype above 2700 GPa. Elastic constants were calculated as a function of pressure. Simple cubic carbon was mechanically unstable below 400 GPa, but became mechanically stable above 400 GPa. Our calculated results also indicated that the bulk module of simple cubic carbon increased linearly with increasing pressure.

Original language	English
Pages (from-to)	2654-2657
Number of pages	4
Journal	Physica B: Condensed Matter
Volume	406
Issue number	13
DOIs	https://doi.org/10.1016/j.physb.2011.04.009
Publication status	Published - 2011 Jul 1

Keywords

First-principles
Mechanical stability
Simple cubic carbon

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10.1016/j.physb.2011.04.009

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title = "Pressure-dependent mechanical stability of simple cubic carbon",

abstract = "The pressure-dependent energetic and mechanical stabilities of simple cubic carbon were studied using first-principles calculations. The enthalpies of graphite, diamond, BC8, and simple cubic carbon were calculated, and it was found that simple cubic carbon was the most energetically stable polytype above 2700 GPa. Elastic constants were calculated as a function of pressure. Simple cubic carbon was mechanically unstable below 400 GPa, but became mechanically stable above 400 GPa. Our calculated results also indicated that the bulk module of simple cubic carbon increased linearly with increasing pressure.",

keywords = "First-principles, Mechanical stability, Simple cubic carbon",

author = "Bin Wen and Seiichi Takami and Yoshiyuki Kawazoe and Tadafumi Adschiri",

note = "Funding Information: The authors acknowledge financial support from the Japan Science and Technology Agency–Core Research for Evolutional Science and Technology (JST–CREST) program , and Grants-in-Aid for Scientific Research (KAKENHI) no. 21656203 . The authors also acknowledge staff of the Center for Computational Materials Science, Institute for Materials Research, Tohoku University, for computer use.",

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T1 - Pressure-dependent mechanical stability of simple cubic carbon

AU - Wen, Bin

AU - Takami, Seiichi

AU - Kawazoe, Yoshiyuki

AU - Adschiri, Tadafumi

N1 - Funding Information: The authors acknowledge financial support from the Japan Science and Technology Agency–Core Research for Evolutional Science and Technology (JST–CREST) program , and Grants-in-Aid for Scientific Research (KAKENHI) no. 21656203 . The authors also acknowledge staff of the Center for Computational Materials Science, Institute for Materials Research, Tohoku University, for computer use.

PY - 2011/7/1

Y1 - 2011/7/1

N2 - The pressure-dependent energetic and mechanical stabilities of simple cubic carbon were studied using first-principles calculations. The enthalpies of graphite, diamond, BC8, and simple cubic carbon were calculated, and it was found that simple cubic carbon was the most energetically stable polytype above 2700 GPa. Elastic constants were calculated as a function of pressure. Simple cubic carbon was mechanically unstable below 400 GPa, but became mechanically stable above 400 GPa. Our calculated results also indicated that the bulk module of simple cubic carbon increased linearly with increasing pressure.

AB - The pressure-dependent energetic and mechanical stabilities of simple cubic carbon were studied using first-principles calculations. The enthalpies of graphite, diamond, BC8, and simple cubic carbon were calculated, and it was found that simple cubic carbon was the most energetically stable polytype above 2700 GPa. Elastic constants were calculated as a function of pressure. Simple cubic carbon was mechanically unstable below 400 GPa, but became mechanically stable above 400 GPa. Our calculated results also indicated that the bulk module of simple cubic carbon increased linearly with increasing pressure.

KW - First-principles

KW - Mechanical stability

KW - Simple cubic carbon

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EP - 2657

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

IS - 13

ER -

Pressure-dependent mechanical stability of simple cubic carbon

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