Simple statistical model for predicting thermal atom diffusion on crystal surfaces

doi:10.1088/1674-1056/22/11/116802

中国物理B ›› 2013, Vol. 22 ›› Issue (11): 116802-116802.doi: 10.1088/1674-1056/22/11/116802

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Simple statistical model for predicting thermal atom diffusion on crystal surfaces

于卫锋, 林正喆, 宁西京

Institute of Modern Physics, Department of Nuclear Science and Technology, Applied Ion Beam Physics Laboratory, Fudan University, Shanghai 200433, China

收稿日期:2013-04-26 修回日期:2013-06-17 出版日期:2013-09-28 发布日期:2013-09-28
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 51071048).

Simple statistical model for predicting thermal atom diffusion on crystal surfaces

Yu Wei-Feng (于卫锋), Lin Zheng-Zhe (林正喆), Ning Xi-Jing (宁西京)

Institute of Modern Physics, Department of Nuclear Science and Technology, Applied Ion Beam Physics Laboratory, Fudan University, Shanghai 200433, China

Received:2013-04-26 Revised:2013-06-17 Online:2013-09-28 Published:2013-09-28
Contact: Ning Xi-Jing E-mail:xjning@fudan.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51071048).

摘要/Abstract

摘要： A simple model based on the statistics of single atoms is developed to predict the diffusion rate of thermal atoms in (or on) bulk materials without empirical parameters. Compared with vast classical molecular-dynamics simulations for predicting the self-diffusion rate of Pt, Cu, and Ar adatoms on crystal surfaces, the model is proved to be much more accurate than the Arrhenius law and the transition state theory. Applying this model, the theoretical predictions agree well with the experimental values in the presented paper about the self-diffusion of Pt (Cu) adatoms on the surfaces.

关键词: adatoms diffusion, Arrhenius law, transition state theory, molecular dynamics simulations

Abstract: A simple model based on the statistics of single atoms is developed to predict the diffusion rate of thermal atoms in (or on) bulk materials without empirical parameters. Compared with vast classical molecular-dynamics simulations for predicting the self-diffusion rate of Pt, Cu, and Ar adatoms on crystal surfaces, the model is proved to be much more accurate than the Arrhenius law and the transition state theory. Applying this model, the theoretical predictions agree well with the experimental values in the presented paper about the self-diffusion of Pt (Cu) adatoms on the surfaces.

Key words: adatoms diffusion, Arrhenius law, transition state theory, molecular dynamics simulations

中图分类号: (Diffusion; interface formation)

68.35.Fx

82.20.Db (Transition state theory and statistical theories of rate constants) 71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)

于卫锋, 林正喆, 宁西京. Simple statistical model for predicting thermal atom diffusion on crystal surfaces[J]. 中国物理B, 2013, 22(11): 116802-116802.

Yu Wei-Feng (于卫锋), Lin Zheng-Zhe (林正喆), Ning Xi-Jing (宁西京). Simple statistical model for predicting thermal atom diffusion on crystal surfaces[J]. Chin. Phys. B, 2013, 22(11): 116802-116802.

参考文献 31

[1]	Arrhenius S 1889 Z. Phys. Chem. 4 226
[2]	Tolman R C 1920 J. Am. Chem. Soc. 42 2506
[3]	Flynn J H 1990 J. Therm. Anal. 36 1579
[4]	Levine I 1983 Physical Chemistry (New York: McGraw-Hill)
[5]	Smith I W M 2008 Chem. Soc. Rev. 37 812
[6]	Zangwill A 1996 Physics At Surfaces (New York: Cambridge University Press)
[7]	Zhang Z Y and Lagally M G 1997 Science 276 377
[8]	Mullin J W 2000 Crystallization (Amsterdam: Butterworth- Heinemann)
[9]	Smith W F 2006 Foundations of Materials Science and Engineering (New York: McGraw-Hill)
[10]	Celina M, Gillen K T and Assink R A 2005 Polym. Degrad. Stab. 90 395
[11]	Marinica M C, Barreteau C, Spanjaard D and Desjonqueres M C 2005 Phys. Rev. B 72 115402
[12]	Vineyard G H 1957 J. Phys. Chem. 3 121
[13]	Tsong T T, Chang C S, Hwang I S, Fu T Y, Su W B, Ho M S and Lo R L 2001 Phys. Chem. Solids 62 1689
[14]	Boisvert G and Lewis L J 1997 Phys. Rev. B 56 7643
[15]	Kim S Y, Lee I H and Jun S 2007 Phys. Rev. B 76 245407
[16]	Panagiotides N and Papanicolaou N I 2010 Int. J. Quantum Chem. 110 202
[17]	Boisvert G, Lewis L J and Scheffler M 1998 Phys. Rev. B 57 1881
[18]	Bott M, Hohage M, Morgenstern M, Michely T and Comsa G 1996 Phys. Rev. Lett. 76 1304
[19]	Feibelman P J, Nelson J S and Kellogg G L 1994 Phys. Rev. B 49 10548
[20]	de Miguel J J, Sánchez A, Cebollada A, Gallego J M, Ferrón J and Ferrer S 1987 Surf. Sci. 189/190 1062
[21]	Breeman M and Boerma D O 1992 Surf. Sci. 269/270 224
[22]	Meyer W and Neldel H 1937 Z. Tech. Phys. 12 588
[23]	Boisvert G, Lewis L J and Yelon A 1995 Phys. Rev. Lett. 75 469
[24]	Lin Z Z, YuWF,Wang Y and Ning X J 2011 EuroPhys. Lett. 94 40002
[25]	Gong X F, Wang L, Ning X J and Zhuang J 2004 Surf. Sci. 553 181
[26]	Ye X X, Ming C, Hu Y C and Ning X J 2009 J. Chem. Phys. 130 164711
[27]	Mazyar O A, Xie HWand HaseWL 2005 J. Chem. Phys. 122 094713
[28]	Yelon A and Movaghar B 1990 Phys. Rev. Lett. 65 618
[29]	Yelon A, Movaghar B and Branz H M 1992 Phys. Rev. B 46 12244
[30]	Fabrizio C and Vittorio R 1993 Phys. Rev. B 48 22
[31]	Yin C, Ning X J, Zhuang J, Xe Y Q, Gong X F, Ye X X, Ming C and Jin Y F 2009 Appl. Phys. Lett. 94 183107

Simple statistical model for predicting thermal atom diffusion on crystal surfaces

Simple statistical model for predicting thermal atom diffusion on crystal surfaces

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