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The melting and freezing behavior of small-sized aluminum nanoclusters with radii ranging from 0.3 nm to 1.3 nm are investigated by molecular dynamics simulation. Based on the potential-temperature curves and heat capacity-temperature curves, the size dependences of melting point and freezing point are obtained and the results are analysed by the surface energy theory and small size effect. The results show a non-monotonic size-dependence of the melting temperature when the atom number of nanoclusters is less than 80. For those clusters with atom number more than 80, the melting and freezing point drop down monotonically with size decreasing. For some special cases, such as aluminum nanoclusters with atom number 27, the melting point is nearly 40 K higher than the bulk melting point. Besides, we observe a rather strong hysterisis of the liquid-solid transition, which states that it is much easier for a cluster to go from ordered to disordered than for the opposite process.
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Keywords:
- nanoclusters /
- melting point /
- freezing point /
- molecular dynamics
[1] Cao M S, Guan C B, Xu J Q 2001 Introduction of Nano Materrals (Haerbin:Harbin Institute of Technology Press) (in Chinese) [曹茂盛, 关长斌, 徐甲强 2001纳米材料导论 (哈尔滨:哈尔滨工业大学出版社)]
[2] Song Q W, Li Y, Xing J W, Hu J Y, Marcus Y 2007 Polymer 48 3317
[3] Huang C L, Feng Y H, Zhang X X, Li J, Cui L, Wang G, Yang M 2011 Int. J. Thermophys. DOI:10.1007/s10765-011-1076-x
[4] Lewis L J, Jensen P, Barrat J L 1997 Phys. Rev. B 56 2248
[5] Reyes-Nava J A, Ignacio L G, Michaelian K 2003 Phys. Rev. B 67 165401
[6] Kirchhoff F, Mehl M J, Papanicolaou N I, Papaconstantopoulos D A, Khan F S 2001 Phys. Rev. B 63 195101
[7] Ercolessi F, Andreoni W, Tosatti E 1991 Phys. Rev. Lett. 66 911
[8] Wu Z M, Wang X Q, Yang Y Y 2007 Chin. Phys. 16 405
[9] Buffat P, Borel J P 1976 Phys. Rev. A 13 2287
[10] Castro T, Reifenberger R E 1990 Phys. Rev. B 42 8548
[11] Coombes C J 1972 J. Phys. Metal Phys. 2 441
[12] Wronski C R M 1967 Br. J. Appl. Phys. 18 1731
[13] Peters K F, Cohen J B, Chung Y 1998 Phys. Rev. B 57 13430
[14] Lai S L, Carlsson J R A, Allen L H 1998 Appl. Phys. Lett. 72 1098
[15] Sun J, Simon S L 2007 Thermochim. Acta 463 32
[16] Alavi S, Thompson D L 2006 J. Phys. Chem. A 110 1518
[17] Johnson R A 1989 Phys. Rev. B39 12554
[18] Zhao L J, Li B, Gao H, Li D S 2009 J. Chongqing Univ. 32 67 (in Chinese) [赵良举, 李斌, 高虹, 李德胜2009 重庆大学学报 32 67]
[19] Lee Y J, Lee E K, Kim S 2001 Phys. Rev. Lett. 86 999
[20] Luo Q, Wang X Q, He H D, Wu Z M, Xiao X Y 2006 Journal of Synthetic Crystals 35 351 (in Chinese) [罗强, 王新强, 何焕典, 毋志民, 肖绪洋 2006 人工晶体学报 35 351]
[21] Hanszen K J 1960 Z. Phys. 157 523
[22] Kofman R, Cheyssac P, Aouaj A, Lereah Y, Deutschera G, Ben-Davida T, Penissonc J M, Bourret A 1994 Surf. Sci. 303 231
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[1] Cao M S, Guan C B, Xu J Q 2001 Introduction of Nano Materrals (Haerbin:Harbin Institute of Technology Press) (in Chinese) [曹茂盛, 关长斌, 徐甲强 2001纳米材料导论 (哈尔滨:哈尔滨工业大学出版社)]
[2] Song Q W, Li Y, Xing J W, Hu J Y, Marcus Y 2007 Polymer 48 3317
[3] Huang C L, Feng Y H, Zhang X X, Li J, Cui L, Wang G, Yang M 2011 Int. J. Thermophys. DOI:10.1007/s10765-011-1076-x
[4] Lewis L J, Jensen P, Barrat J L 1997 Phys. Rev. B 56 2248
[5] Reyes-Nava J A, Ignacio L G, Michaelian K 2003 Phys. Rev. B 67 165401
[6] Kirchhoff F, Mehl M J, Papanicolaou N I, Papaconstantopoulos D A, Khan F S 2001 Phys. Rev. B 63 195101
[7] Ercolessi F, Andreoni W, Tosatti E 1991 Phys. Rev. Lett. 66 911
[8] Wu Z M, Wang X Q, Yang Y Y 2007 Chin. Phys. 16 405
[9] Buffat P, Borel J P 1976 Phys. Rev. A 13 2287
[10] Castro T, Reifenberger R E 1990 Phys. Rev. B 42 8548
[11] Coombes C J 1972 J. Phys. Metal Phys. 2 441
[12] Wronski C R M 1967 Br. J. Appl. Phys. 18 1731
[13] Peters K F, Cohen J B, Chung Y 1998 Phys. Rev. B 57 13430
[14] Lai S L, Carlsson J R A, Allen L H 1998 Appl. Phys. Lett. 72 1098
[15] Sun J, Simon S L 2007 Thermochim. Acta 463 32
[16] Alavi S, Thompson D L 2006 J. Phys. Chem. A 110 1518
[17] Johnson R A 1989 Phys. Rev. B39 12554
[18] Zhao L J, Li B, Gao H, Li D S 2009 J. Chongqing Univ. 32 67 (in Chinese) [赵良举, 李斌, 高虹, 李德胜2009 重庆大学学报 32 67]
[19] Lee Y J, Lee E K, Kim S 2001 Phys. Rev. Lett. 86 999
[20] Luo Q, Wang X Q, He H D, Wu Z M, Xiao X Y 2006 Journal of Synthetic Crystals 35 351 (in Chinese) [罗强, 王新强, 何焕典, 毋志民, 肖绪洋 2006 人工晶体学报 35 351]
[21] Hanszen K J 1960 Z. Phys. 157 523
[22] Kofman R, Cheyssac P, Aouaj A, Lereah Y, Deutschera G, Ben-Davida T, Penissonc J M, Bourret A 1994 Surf. Sci. 303 231
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