中国物理B ›› 2008, Vol. 17 ›› Issue (7): 2633-2638.doi: 10.1088/1674-1056/17/7/047

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Molecular dynamics simulation of surface melting behaviours of the V(110) plane

蔡新华1, 阳喜元2, 胡望宇3, 袁晓俭3   

  1. (1)Department of Physics and Electronics, Hunan University of Arts and Science, Changde 415000, China; (2)Department of Physics and Electronics, Hunan University of Arts and Science, Changde 415000, China;School of Physics and Microelectronics Science, Hunan University, Changsha 410082, China; (3)School of Physics and Microelectronics Science, Hunan University, Changsha 410082, China
  • 收稿日期:2007-12-26 修回日期:2008-03-03 出版日期:2008-07-09 发布日期:2008-07-09
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 50671035), the Scientific Research Fund of Hunan Provincial Education Department of China (Grant No 07C445) and the Grant of the 11${\rm th}$ Five-year Plan for Key Construction Academic Subject of Hunan Province, China.

Molecular dynamics simulation of surface melting behaviours of the V(110) plane

Yang Xi-Yuan(阳喜元)a)b)† , Hu Wang-Yu(胡望宇)b),Yuan Xiao-Jian(袁晓俭)b), and Cai Xin-Hua(蔡新华)a)   

  1. a Department of Physics and Electronics, Hunan University of Arts and Science, Changde 415000, China; b School of Physics and Microelectronics Science, Hunan University, Changsha 410082, China
  • Received:2007-12-26 Revised:2008-03-03 Online:2008-07-09 Published:2008-07-09
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 50671035), the Scientific Research Fund of Hunan Provincial Education Department of China (Grant No 07C445) and the Grant of the 11${\rm th}$ Five-year Plan for Key Construction Academic Subject of Hunan Province, China.

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摘要： The modified analytic embedded-atom method and molecular dynamics simulations are applied to the investigation of the surface premelting and melting behaviours of the V(110) plane by calculating the interlayer relaxation, the layer structure factor and atomic snapshots in this paper. The results obtained indicate that the premelting phenomenon occurs on the V(110) surface at about 1800K and then a liquid-like layer, which approximately keeps the same thickness up to 2020K, emerges on it. We discover that the temperature 2020K the V(110) surface starts to melt and is in a completely disordered state at the temperature of 2140K under the melting point for the bulk vanadium.

关键词: surface melting, V(110) plane, the modified analytic embedded-atom method, molecular dynamics

Abstract: The modified analytic embedded-atom method and molecular dynamics simulations are applied to the investigation of the surface premelting and melting behaviours of the V(110) plane by calculating the interlayer relaxation, the layer structure factor and atomic snapshots in this paper. The results obtained indicate that the premelting phenomenon occurs on the V(110) surface at about 1800K and then a liquid-like layer, which approximately keeps the same thickness up to 2020K, emerges on it. We discover that the temperature 2020K the V(110) surface starts to melt and is in a completely disordered state at the temperature of 2140K under the melting point for the bulk vanadium.

Key words: surface melting, V(110) plane, the modified analytic embedded-atom method, molecular dynamics

中图分类号:  (Solid-liquid transitions)

  • 64.70.D-
61.66.Bi (Elemental solids) 68.35.B- (Structure of clean surfaces (and surface reconstruction))