Prediction of a sandwichlike conducting superhard boron carbide: First-principles calculations

摘要：

Our first principles calculations predict a tetragonal BC3 (t-BC3) phase originating from the cubic diamond structure. The t-BC3 structure is formed by alternately stacking sequence of metallic CBC and insulating CCC blocks, exhibiting a sandwichlike metal and/or insulator layered structure with the anisotropic conductivity on the basal planes formed by the metallic CBC blocks. Its stability has been confirmed by our calculations of the total energy, elastic constants, and phonon frequencies. A low critical pressure of～4 GPa for a synthesis of the t-BC3 from the graphitelike BC3 (g-BC3) is expected.

作者: Zhongyuan Liu Julong He Jun Yang Xiaoju Guo Hong Sun Hui-Han Wang Erdong Wu Yongjun Tian

作者单位: State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao Department of Physics, Shanghai Jiao Tong University, Shanghai 200030, China National Laboratory of Solid State Microsiractures, Nanjing University, Nanjing 210093, China Shenyang National Laboratory for Materials Science,Chinese Academy of Sciences, Shenyang 110016, Chi

会议类型: 国际会议

会议名称: The 3rd International Conference of Molecular Simulations and Applied Informatics Technologies(第三届国际分子模拟与信息技术应用学术会议)

会议地点: 杭州

会议语种:英文

页码: 547-550

在线出版日期: 2007-04-01（万方平台首次上网日期，不代表论文的发表时间）