采用Stillinger-Weber相互作用势能对原子体系的内聚能进行计算,但根据目前已知的参数,通过GULP软件模拟得到的部分金刚石结构材料的某些性质与实验值相差较大.针对上述情况,以金刚石结构Si为研究对象,运用GULP软件对Si的SW势函数参数进行修正,并计算了优化后Si的内聚能、晶格常数、体积模量和弹性常数等参数,结果与实验值很符合;以此为基础,采用分子动力学方法,模拟了金刚石结构Si晶体中空位运动过程的能量变化,并对空位运动的方向和势垒进行了分析和讨论.
参考文献
| [1] | 丁迎春,徐明,沈益斌.纳米结构太阳能电池材料的研究进展[J].材料导报,2006(09):116-119. |
| [2] | 刘国军,叶志镇,吴贵斌,孙伟峰,赵星,赵炳辉.SiGe/Si异质结光电器件[J].材料导报,2006(01):116-119. |
| [3] | 王全彪,杨瑞东,杨宇.外延生长亚单层Si薄膜的动力学蒙特卡罗模拟[J].材料导报,2007(02):128-131. |
| [4] | 乔永红,王绍青.硅晶体中点缺陷结合过程的分子动力学研究[J].物理学报,2005(10):4827-4835. |
| [5] | X. W. ZHOU;H. N. G. WADLEY;R. A. JOHNSON .ATOMIC SCALE STRUCTURE OF SPUTTERED METAL MULTILAYERS[J].Acta materialia,2001(19):4005-4015. |
| [6] | Zhou X W;Johnson R A;Wadley H N G .Misfit-energy-in-creasing dislocations in vapor-deposited CoFe/NiFe multilay-ers[J].Physical Review B,2004,69(14):144113. |
| [7] | Daw M S;Baskes M I .Embedded-atom method:Derivation and application to impurities,surfaces,and other defects in metals[J].Physical Review B,1984,29:6443. |
| [8] | Zou W;Wadley H N G;Zhou X W et al.Surfactant-media-ted growth of giant rnagnet-oresistance multilayers[J].Physical Review B,2001,64(17):174,418. |
| [9] | Zhou XW.;Wadley HNG. .Atomistic simulations of the vapor deposition of Ni/Cu/Ni multilayers: The effects of adatom incident energy[J].Journal of Applied Physics,1998(4):2301-2315. |
| [10] | Tersoff J .New empirical approach for the structure and energy of covalent systems[J].Physical Review B,1988,37(12):6991. |
| [11] | Tersoff J .Modeling solid-state chemistry:Interatomic po-tentials for multicomponent systems[J].Physical Review B,1989,39(08):5566. |
| [12] | Tersoff J .Erratum:Modeling solid-state chemistry:Inter-atomic potentials for multicomponent systems[J].Physical Review B,1990,41(05):3248. |
| [13] | Brenner D W .Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films[J].Physical Review B,1990,42(15):9458. |
| [14] | Stillinger F H;Weber T A .Computer simulation of local order in condensed phases of silicon[J].Physical Review B,1985,31(08):5262. |
| [15] | 王慧娟,陈成,邓联文,江建军.硅晶体中点缺陷结合过程的分子动力学模拟[J].材料科学与工程学报,2007(02):298-300. |
| [16] | 乔永红,王绍青.Si晶体中空位运动的分子动力学研究[J].金属学报,2005(03):231-234. |
| [17] | 李根,孟庆元,杨立军,李成祥.Si材料中60°位错的分子动力学研究[J].原子与分子物理学报,2006(01):71-74. |
| [18] | [OL].http://www.ivec.org/gulp/ |
| [19] | Kioseoglou J;Polatoglou H M;Lymperakis L et al.A modified empirical potential for energetic calculations of pla-nar defects in GaN[J].Computational Materials Science,2003,27:43. |
| [20] | David R Lide.CRC handbook of chemistry and physics[M].Boca Raton:crc Press,2006 |
| [21] | Micheal E Levinshtein;Sergey L Rumyantsev;Micheal S Shur.先进半导体材料性能与数据手册[M].北京:化学工业出版社,2003:211. |
| [22] | Fahey P M;Griffin P B;Plummer J D .Point defects and dopant diffusion in silicon[J].Reviews of Modern Physics,1989,61(02):289. |
| [23] | Seeger A;Chik K P .Diffusion mechanisms and point defects in silicon and germanium[J].Physical Status Solidi,1968,29(02):455. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%