【作者】 齐卫宏； 汪明朴；

【Author】 QI Wei-hong ,WANG Ming-pu (School of Materials Science and Engineering,Jiangsu University, Zhenjiang 212013. China; School of Materials Science and Engineering,Central South University. Changsha 410083, China)

【机构】 江苏大学材料科学与工程学院； 中南大学材料科学与工程学院；

【摘要】 从3个方面改进了Brooks模型:一是考虑了空位的形状;二考虑了将取出的原子加在金属表面后对总能量的影响;三是改进了计算所用参数的数值。利用改进的模拟计算了BCC、FCC和HCP结构的金属元素空位形成能,结果表明,改进的Brooks模型的计算值更接近实验值。更多还原

【Abstract】 By considering the effect of adding atoms in the surface, the vacancy shape and the improved input parameters, the Brooks’ model on vacancy formation energy has been modified. It is found that the present calculated results on the vacancy formation energy of metals with FCC,BCC and HCP structures are closer to the corresponding experimental values and better than the original Brooks’ results.更多还原