中国物理B ›› 2010, Vol. 19 ›› Issue (7): 76105-076105.doi: 10.1088/1674-1056/19/7/076105

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A simple theoretical model for evaluating the ability to form a single crystal

王为民1, 金云飞2, 明辰2, 叶祥熙2, 宁西京2   

  1. (1)Dongfang Steam Turbine Works, Deyang 618000, China; (2)Institute of Modern Physics, Fudan University, Shanghai 200433, China;Applied Ion Beam Physics Laboratory, Key Laboratory of the Ministry of Education, Fudan University, Shanghai 200433, China
  • 收稿日期:2009-12-10 修回日期:2010-01-06 出版日期:2010-07-15 发布日期:2010-07-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 10574030) and the Shanghai Leading Academic Discipline Project (Grant No. B107).

A simple theoretical model for evaluating the ability to form a single crystal

Jin Yun-Fei(金云飞)a)b), Ming Chen(明辰)a)b), Ye Xiang-Xi(叶祥熙)a)b), Wang Wei-Min(王为民)c), and Ning Xi-Jing(宁西京) a)b)†   

  1. a Institute of Modern Physics, Fudan University, Shanghai 200433, China; b Applied Ion Beam Physics Laboratory, Key Laboratory of the Ministry of Education, Fudan University, Shanghai 200433, China; c Dongfang Steam Turbine Works, Deyang 618000, China
  • Received:2009-12-10 Revised:2010-01-06 Online:2010-07-15 Published:2010-07-15
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 10574030) and the Shanghai Leading Academic Discipline Project (Grant No. B107).

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摘要： A simple theoretical model proposed recently to evaluate the ability of bulk materials to form single crystals is further tested via vast molecular dynamics simulations of growth for fcc (Ni, Cu, Al, Ar) and hcp (Mg) crystals, especially applied to the growth of bcc (Fe) crystal, showing that the validity of the model is independent of crystal types and the interaction potentials of the constitute atoms.

Abstract: A simple theoretical model proposed recently to evaluate the ability of bulk materials to form single crystals is further tested via vast molecular dynamics simulations of growth for fcc (Ni, Cu, Al, Ar) and hcp (Mg) crystals, especially applied to the growth of bcc (Fe) crystal, showing that the validity of the model is independent of crystal types and the interaction potentials of the constitute atoms.

Key words: single crystal, crystal growth, molecular dynamics, material design

中图分类号:  (Methods of crystal growth; physics and chemistry of crystal growth, crystal morphology, and orientation)

  • 81.10.-h
61.66.Bi (Elemental solids)