Ab Initio Study of Structural and Electronic Properties of Hexagonal BC2N

We investigate hexagonal BC2N in graphite unit cells using the first-principles method and calculate the total energies, lattice parameters, and electronic band structures after full relaxation. It is shown that stable hexagonal BC2N should be stacked sequentially with one graphite layer and one h-BN layer. The density of states indicates that this structure should have metallicity.     

Hardness of Wurtzite-Structured Semiconductors

rickets hardness calculations of eleven wurtzite-structured semiconductors are performed based on the microscopic hardness model. All the parameters are obtained from first-principles calculations. There are two types of chemical bonds in wurtzite-structured crystals. The overlap populations of the two types of chemical bonds in lonsdaleite are chosen as Pe for wurtzite structure. The calculated bond ionicity values of the wurtzite-structured semiconductors are in good agreement with the ionicities from the dielectric definition. When the hardness of wurtzite-structured crystal is higher than 20 GPa, our calculated rickets hardness is within 10% accuracy. Therefore, the hardness of novel wurtzite-structured crystal could be estimated from first-principles calculations.     

金属局部腐蚀的三维元胞自动机模型

针对环境作用下金属表面容易形成坑蚀而致使结构性能退化这一问题. 采用元胞自动机方法,建立描述腐蚀环境中金属表面坑蚀形成及演化的三维模型,对不同腐蚀溶液浓度和温度条件下结构表面蚀坑随时间的变化过程进行了模拟,为定量评估服役环境中结构的剩余强度及寿命提供可能.