First-Principles Study of the Carbon Allotrope Ⅰ-Carbon

• 作 者: QingkunLI[1]YiSUN[2]YuZHOU[3]
• 机 构: Key Laboratory of Electronics Engineering,College of Heilongjiang Province,Major Laboratories of Int
• 出 处: The 5th International Congress on Ceramics, ICC5(第五届国际陶瓷大会)
• 发表日期: 2014年期

　　Based on the first principles method,we proposed a carbon allotrope,which is named as Ⅰ-carbon.Ⅰ-carbon exhibits IMMA space group structure.By phonon dispersion calculations,we have confirmed that Ⅰ-carbon has a kinetically stable structure.The calculated maximum Youngs modulus of Ⅰ-carbon is 920.38GPa and the maximum compressive strength is 423.17GPa,which are very close to the corresponding values of diamond.The present study is contributing a candidate for the potential applications in the area of highstrength materials.