物理化学学报 >> 1989, Vol. 5 >> Issue (03): 267-269.doi: 10.3866/PKU.WHXB19890304

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分子动力学模拟研究LiCl急冷非晶形成过程中的局部结构

程兆年; 罗学才; 马剑鹏; 邵俊; 陈念贻   

  1. 中国科学院上海冶金研究所; 上海科技大学
  • 收稿日期:1989-01-11 修回日期:1989-02-20 发布日期:1989-06-15
  • 通讯作者: 程兆年

LOCAL STRUCTURE IN LiCI QUENCHING PROCESS SIMULATED BY MOLECULAR DYNAMICS

Cheng Zhaonian*; Lou Xuecai; Ma Jianpeng; Shao Jun; Chen Nianyi   

  1. Skanghai Institute of Metallurgy; Academia Sinica
  • Received:1989-01-11 Revised:1989-02-20 Published:1989-06-15
  • Contact: Cheng Zhaonian

Abstract: The local structure of quenching process of lithium chloride has been studied by molecular dynamics simulation. The sequentially-quenched model was adapted. When the equilibrium reached at the melting point 878 K, the system was fastly quenched to 698 K and then the system relaxed to equilibrium. The process was repeated as above and the system was quenched to 498 K, 298 K, and 198 K, respectively, We calculated the quadratic invariants Q_l histograms at different temperatures by averaging the Q_l values of theinstantaneous configurations with the method of fond spherical harmonics statistics under equal neighbor number. Consulting the Q_l histograms of the linear combination model with a parameter of square deviation in which model the local diamond structure was predominant, we found that the Q_l histograms from the model and those from the simulation were very similar. The results showed that in the quenched LiCl system the local orientation obviously tended to be binary diamond structure (like GaAs) and the square deviation in model would be decreased with the lowering of simulation temperature.