NaCl结构VC薄膜生长过程中原子迁移的第一性原理研究孙士阳.pdf

34 10 第 卷 第 期 真 空 科 学 与 技 术 学 报 2014 10 CHINESE JOUＲNAL OF VACUUM SCIENCE AND TECHNOLOGY 年 月 1097 NaCl VC 结构 薄膜生长过程中原子迁移的 第一性原理研究 1，2* 1 1 2 2 2 2 孙士阳 徐平平 刘学杰 尚海龙 张安明 马冰洋 李戈扬 (1． 内蒙古科技大学 包头 014010 ;2 ． 上海交通大学金属基复合材料国家重点实验室 上海 200240) First Principle Calculations of Atomic Transfer in Growth of NaCl-Structure VC Thin Film Sun Shiyang1，2* ，Xu Pingping1 ，Liu Xuejie1 ，Shang Hailong2 ，Zhang Anming2 ，Ma Bingyang2 ，Li Geyang2 (1． Inner Mongolia University of Science＆ Technology ，Baotou 014010 ，China ; 2． State Key Lab of Metal Matrix Comp osites ，Shanghai Jiaotong University ，Shanghai 200240 ，China) Abstract The transfer of V and C atomson thin-film surfaces and in bulk of the VC compound with NaCl-type structure was modeled and investigated by first principle calculations to gain an in-depth understanding of the growth of VC films． Thecalculated results show thaton the surface of VC film ，C atomtransfers much easier than V atom does ， and that in VC bulk ，it is extremely difficult for both C and V atoms to transfer because of their high activation ener- gies． For example ，on VC surfaces ，when it comes to a transfer from hcp-HL to fcc-HL ，the activation energies of C and V atoms are 0. 08 and 2. 48 eV ，respectively ;however in VC (111)of the bulk ，when it comes to the transfer in VC (111)plane ，the activation energies of C and V atoms are 3. 34 and 4. 30 eV ，respectively ;and an inter-plane transfer requires an activation energy of 2. 93 eV for C a