【摘要】 利用基于嵌入原子型原子间相互作用势(EAM)的分子动力学理论,计算了金属Fe位于两个晶带上([001]晶带和[-110]晶带)一系列高密勒指数面的表面能.基于表面结构单元模型的经验公式,提出了一个更普遍的经验公式,可以根据几个低密勒指数面的表面能计算出高密勒指数面的表面能和表面结构特征.计算结果表明:最密排面的表面能最低,最密排面(110)面和次密排面的(100)、(112)面的表面能分别是表面能值随晶向角度θ变化曲线上的极小值.分子动力学理论模拟结果、公式计算结果和其他理论结果三者符合得较好.更多还原

【Abstract】 The molecular dynamics(MD) simulation based on interatomic potentials of the embedded atom (EAM) type is used to calculate the high-index surface energy of the surfaces containing the [001] axis or [ - 110] axis in Fe- An empirical formula is generalized. It is based on structural unit model for high-index surfaces. Some new formulas are presented here, especially a more general formula. These new formulas can be used to give an estimation of the energy and structural features of the high-index surfaces. The results show that the theoretical simulation results and the empirical formula calculation results consist well with the other theory results. The closest surfaces have the lowest surface energy. The surface energy of the closest (110) surface and the next closest (100), (112) surfaces are the extremum on the curve of surface energy versus orientation angle.更多还原