Ti(0001)表面低能沉积Ti原子的分子动力学模拟  

MOLECULAR DYNAMICS SIMULATION OF DEPOSITING LOW-ENERGY ATOM Ti ON Ti(0001)SURFACE

作　　者：黄河[1] 颜超[2] 赖新春[1] 刘天伟[1] 张庆瑜[2] 

机构地区：[1]中国工程物理研究院,绵阳621700 [2]大连理工大学三束材料改性国家重点实验室,大连116024

出　　处：《金属学报》2009年第2期211-216,共6页Acta Metallurgica Sinica

基　　金：国家自然科学基金委员会-中国工程物理研究院联合基金资助项目10476003~~

摘　　要：采用嵌入原子势,运用分子动力学(MD)研究了Ti(0001)表面低能沉积不同能量Ti原子时表面吸附、溅射和空位的变化.低能Ti原子沉积Ti(0001)表面过程中,存在一个溅射能量阈值,其值大约为40—50 eV.入射原子能量低于溅射阈值时,入射原子可以认为是沉积原子;入射原子能量大于溅射阈值时,溅射产额随入射原子能量的增加而线性增加.表面吸附原子和溅射原子的分布都呈现6次旋转对称,当入射原子能量大于溅射阈值时,表面吸附原子主要是基体表层原子,入射原子直接成为表面吸附原子的概率很小.空位缺陷主要分布在基体的最表层,当入射原子能量大于溅射阈值时,基体次表层产生的空位缺陷随入射原子能量的增加而增多.Molecular dynamics （MD） with embedded atom method （EAM） was used for describing the variations of adsorption, sputtering and vacancy on surface with energy of incident atom Ti. The results show that a sputtering threshold energy of about 40--50 eV exists in the deposited process, and the incident atom with energy below the threshold value can be thought as deposited atom. Otherwise, the sputtering yield increases linearly with the increase of incident energy. Both distributions of adsorption and sputtering atoms present a 6-rotational symmetry. Adatoms mostly come from surface atoms of the substrate when incident energy is above threshold value, and the probability of incident atoms becoming adatoms is very little. Vacancies distribute mainly on the 1st layer and their amount in the sub-layer increases with the increase of incident energy which is above threshold value.

关 键 词：分子动力学(MD) 嵌入原子法(EAM) 溅射 吸附 空位 

分 类 号：O562.4[理学—原子与分子物理]