|
|||||
|
|
Pressure-dependent mechanical stability of simple cubic carbon |
|
| Authors: | Bin Wen Seiichi TakamiYoshiyuki Kawazoe Tadafumi Adschiri |
| Institution: | a Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Aoba-ku, Sendai 980-8577, Japan b Advanced Institute for Materials Research, WPI, Tohoku University, Aoba-ku, Sendai 980-8577, Japan c Institute for Materials Research, Tohoku University, Aoba-ku, Sendai 980-8577, Japan d State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China |
| 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: | Mechanical stability Simple cubic carbon First-principles |
| 本文献已被 ScienceDirect 等数据库收录！ | |