用DFT计算立方氮化硼的状态方程及体积模量  

DFT calculations of equation of state and bulk modulus of cubic boron nitride

作　　者：谢远亮[1] 吴颖[1] 罗宏超[1] 徐恩生[1] 

机构地区：[1]沈阳航空工业学院理学系,辽宁沈阳110034

出　　处：《沈阳航空工业学院学报》2006年第2期80-82,共3页Journal of Shenyang Institute of Aeronautical Engineering

摘　　要：立方氮化硼的高硬度起因于硼原子和氮原子形成的B-N sp3键很强。为获得对B-Nsp3键的定量认识,用DFT计算了它在常压到百万大气压(0-100GPa)范围内的状态方程(EOS)及体积模量。采用保模赝势模拟硼原子和氮原子,分别根据GGA、LDA进行相关计算。计算结果表明,立方氮化硼的体积模量B0为372.8±2.2GPa^395.8±0.2GPa,GGA对B-N sp3键的计算偏弱。The superhardness of cubic boron nitride （c - BN） results from the very strong B - N sp3 bond. In order to obtain quantitative knowledge of the strength of B - N sp3 bond , the equation of state （EOS） and bulk modulus of cubic boron nitrlde （c - BN） in the pressure up to 100 GPa （about 1 MBar） have been calculated using DFT based on norm conserving pseudopotentials. The results are in excellent agreement with experimental results. The bulk modulus of c - BN is 372.8± 2.2 GPa - 395.8 ± 0.2 GPa and B - N sp3 bond is weak when GGA calculations are employed.

关 键 词：DFT 状态方程 体积模量 

分 类 号：O481[理学—固体物理]