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Molecular dynamics simulation with embedded atom method potentials is performed to study the atomic structure and self-diffusion on three aluminum surfaces: (001), (110) and (111). Using mean-square displacement, structure ordering parameter, radial-distribution function and z-direction density, we find that their atoms on the first layer present obvious self-diffusion then change into liquid-like structure under melting points: Al(110) at 700±10 K, Al(001) at 860±10 K, and Al(111) at 930±10 K. In the liquid-like structure, self-diffusions always take place on the first layer of the original surface along the direction parallel rather than vertical to the surface: some of the diffusions occur on the outermost layer and more diffusions occur outside the original surface. The main diffusion channels of the three surfaces are different: along [001] on Al(110), [110] and [110] on Al(001), and [110], [101] and [011] on Al(111). No inter-layer diffusion takes place in liquid-like structure, which is different from in the liquid structure of melted surface.
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Keywords:
- surface structure /
- molecular dynamics /
- self-diffusion
[1] Goertzt M P, Zhu X Y, Houston J E 2009 Langmuir 25 6905
[2] Li Y M, Somorjai G A 2007 J. Phys. Chem. C 111 9631
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[5] Liu H, Ke F J, Pan H, Zhou M 2007 Acta Phys. Sin. 56 407 (in Chinese) [刘 浩、柯浮久、潘 晖、周 敏 2007 物理学报 56 407]
[6] Xie G F, Wang D W, Ying C T 2003 Acta Phys. Sin. 52 2254 (in Chinese) [谢国锋、王德武、应纯同 2003 物理学报 52 2254]
[7] He A M, Qin C S, Shao J L, Wang P 2009 Acta Phys. Sin. 58 2667 (in Chinese) [何安民、秦承森、邵建立、王 裴 2009 物理学报 58 2667]
[8] Born M, Mayer J M 1932 Z. Phys. 75 1
[9] Tang F L, Cheng X G, Lu W J, Yu W Y 2010 Physica B 405 1248
[10] Tang F L, Che X X, Lu W J, Chen G B, Xie Y, Yu W Y 2009 Physica B 404 2489
[11] Tang F L, Zhang X 2006 Phys. Rev. B 73 144401
[12] Tang F L, Zhang X 2007 Appl. Phys. Lett. 90 142501
[13] Tang F L, Huang M, Lu W J, Yu W Y 2009 Surf. Sci. 603 948
[14] Molenbroek A M, Frenken J W M 1994 Phys. Rev. B 50 11132
[15] Van der Con A W D, Smith R J, Cay J M 1990 Surf. Sci. 227 143
[16] Stoltze P, Norskov J K, Landmam U 1988 Phys. Rev. Lett. 61 440
[17] Tolla F D, Ercolessi F, Tosatti E 1995 Phys. Rev. Lett. 74 3201
[18] Balabegovic G 1997 Phys. Rev. B 55 16450
[19] Ye Y J, Zhang L T, Cheng L F, Xu Y D 2006 J. Inorg. Mater. 21 483 (in Chinese)[叶雅静、张立同、成来飞、徐永东 2006 无机材料学报 21 483]
[20] Rapaport D C 1995 The Art of Molecular Dynamics Simulation (Cambridge:Cambridge University Press) p90
[21] Ciccotti G, Guillope M, Pontikis V 1983 Phys. Rev. B 27 5576
[22] Yang Q W, Zhu R Z, Wen Y H 2005 Acta Phys. Sin. 54 4245 (in Chinese) [杨全文、朱如曾、文玉华 2005 物理学报 54 4245]
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[1] Goertzt M P, Zhu X Y, Houston J E 2009 Langmuir 25 6905
[2] Li Y M, Somorjai G A 2007 J. Phys. Chem. C 111 9631
[3] Meng L J, Li R W, Sun J D, Liu S J 2009 Acta Phys. Sin. 58 2637 (in Chinese) [孟丽娟、李融武、孙俊东、刘绍军 2009 物理学报 58 2637]
[4] James J C, Ashok K S, Richard M L 2000 J. Am. Chem. Soc. 122 2381
[5] Liu H, Ke F J, Pan H, Zhou M 2007 Acta Phys. Sin. 56 407 (in Chinese) [刘 浩、柯浮久、潘 晖、周 敏 2007 物理学报 56 407]
[6] Xie G F, Wang D W, Ying C T 2003 Acta Phys. Sin. 52 2254 (in Chinese) [谢国锋、王德武、应纯同 2003 物理学报 52 2254]
[7] He A M, Qin C S, Shao J L, Wang P 2009 Acta Phys. Sin. 58 2667 (in Chinese) [何安民、秦承森、邵建立、王 裴 2009 物理学报 58 2667]
[8] Born M, Mayer J M 1932 Z. Phys. 75 1
[9] Tang F L, Cheng X G, Lu W J, Yu W Y 2010 Physica B 405 1248
[10] Tang F L, Che X X, Lu W J, Chen G B, Xie Y, Yu W Y 2009 Physica B 404 2489
[11] Tang F L, Zhang X 2006 Phys. Rev. B 73 144401
[12] Tang F L, Zhang X 2007 Appl. Phys. Lett. 90 142501
[13] Tang F L, Huang M, Lu W J, Yu W Y 2009 Surf. Sci. 603 948
[14] Molenbroek A M, Frenken J W M 1994 Phys. Rev. B 50 11132
[15] Van der Con A W D, Smith R J, Cay J M 1990 Surf. Sci. 227 143
[16] Stoltze P, Norskov J K, Landmam U 1988 Phys. Rev. Lett. 61 440
[17] Tolla F D, Ercolessi F, Tosatti E 1995 Phys. Rev. Lett. 74 3201
[18] Balabegovic G 1997 Phys. Rev. B 55 16450
[19] Ye Y J, Zhang L T, Cheng L F, Xu Y D 2006 J. Inorg. Mater. 21 483 (in Chinese)[叶雅静、张立同、成来飞、徐永东 2006 无机材料学报 21 483]
[20] Rapaport D C 1995 The Art of Molecular Dynamics Simulation (Cambridge:Cambridge University Press) p90
[21] Ciccotti G, Guillope M, Pontikis V 1983 Phys. Rev. B 27 5576
[22] Yang Q W, Zhu R Z, Wen Y H 2005 Acta Phys. Sin. 54 4245 (in Chinese) [杨全文、朱如曾、文玉华 2005 物理学报 54 4245]
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