Mechanical and electronic properties of diamondlike BC_5

作     者：Qing ZHANG Shi-ming WANG Yong-cheng LIANG 

作者机构：Xinzhou Teachers University Xinzhou 034000 Shanxi China College of Engineering Science and Technology Shanghai Ocean University Shanghai 201306 China State Key Laboratory of High Performance Ceramics and Superfine Microstructures Shanghai Institute of Ceramics Chinese Academy of Sciences Shanghai 200050 China 

出 版 物：《Journal of Zhejiang University-Science A(Applied Physics & Engineering)》 (浙江大学学报（英文版）A辑（应用物理与工程）)

年 卷 期：2011年第12卷第3期

页      面：177-182页

核心收录：

学科分类：0810[工学-信息与通信工程] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：Project supported by the National Natural Science Foundation of China (No.51072213) the Local Colleges Faculty Construction of Shanghai Municipal Science and Technology Commission (No.08210511900) and the Innovation Program of Shanghai Municipal Education Commission (No.11ZZ147),China 

主　　题：Mechanical properties Metallicity Diamondlike BC5 

摘      要：The structural properties,mechanical behavior,and electronic structure of the newly developed diamondlike BC5 (d-BC5) was investigated using density functional theory (DFT) *** results indicate that d-BC5 has great bulk modulus of 393 GPa,large shear modulus of 398 GPa,and high hardness of 62 Pa,and thus support the fact that d-BC5 is an ultra-incompressible and superhard ***,the superhard d-BC5 exhibits metallic ***,the trend that the mechanical behavior falls with the increase of boron content was *** combination of huge stiffness,high hardness,and good metallicity makes series of diamondlike BCx (d-BCx) valid for wider applications in comparison with pure diamond.