SiC晶界薄膜的变电荷分子动力学模拟

SiC晶界薄膜的变电荷分子动力学模拟

马颖;陈尚达;谢国锋

【期刊名称】《物理学报》 【年(卷),期】2009(058)011

【摘要】基于迭代变电荷方法,用分子动力学模拟了SiC中的晶界薄膜.从原子尺度上模拟了不同的晶界薄膜的结构.观察到了晶粒与晶界薄膜问的电荷转移并且晶界薄膜的厚度与电荷转移有关.该结果提供了晶界存在空间电荷的直接证据,并证明静电作用与晶界薄膜的平衡厚度密切相关.%Variable charge molecular dynamics simulations of SiC intergranular glassy films have been performed based on the iterative fluctuation charge model. The atomistic structures of different configurations of the intergranular films are simulated. Charge transfer between the films and their neighboring crystals is observed and the equilibrium film thickness is found to be dependent on the charge transfer. Our results provide a direct proof for the existence of space charges and show that electrostatic interaction contributes to the equilibrium thickness of the intergranular films. 【总页数】5页(7792-7796)

【关键词】分子动力学;变电荷;晶界薄膜 【作者】马颖;陈尚达;谢国锋

【作者单位】低维材料及其应用技术教育部重点实验室,湘潭大学材料与光电物理学院,湘潭,411105;低维材料及其应用技术教育部重点实验室,湘潭大学材料与光电物理学院,湘潭,411105;低维材料及其应用技术教育部重点实验室,湘潭大学