中国物理B ›› 2008, Vol. 17 ›› Issue (6): 2175-2179.doi: 10.1088/1674-1056/17/6/039

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Molecular dynamics study of ice structural evolution

王燕, 董顺乐   

  1. Department of Physics, Ocean University of China, Qingdao 266100, China
  • 收稿日期:2007-07-30 修回日期:2008-01-31 出版日期:2008-06-20 发布日期:2008-06-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10474085).

Molecular dynamics study of ice structural evolution

Wang Yan(王燕) and Dong Shun-Le(董顺乐)†   

  1. Department of Physics, Ocean University of China, Qingdao 266100, China
  • Received:2007-07-30 Revised:2008-01-31 Online:2008-06-20 Published:2008-06-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10474085).

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摘要： Molecular dynamics simulation is employed to study the structural evolution of low density amorphous ice during its compression from one atmosphere to 2.5\,GPa. Calculated results show that high density amorphous ice is formed at an intermediate pressure of $\sim $1.0\,GPa; the O--O--O bond angle ranges from 83$^{\circ}$ to 113$^{\circ}$, and the O--H$\cdots$O bond is bent from 112$^{\circ}$ to 160$^{\circ}$. Very high density amorphous ice is obtained by quenching to 80\,K and decompressing the ice to ambient pressure from 160\,K/1.3\,GPa or 160\,K/1.7\,GPa; and the next-nearest O--O length is found to be 0.310\,nm, just 0.035\,nm beyond the nearest O--O distance of 0.275\,nm.

关键词: molecule dynamics, amorphous ice, phase transition

Abstract: Molecular dynamics simulation is employed to study the structural evolution of low density amorphous ice during its compression from one atmosphere to 2.5 GPa. Calculated results show that high density amorphous ice is formed at an intermediate pressure of $\sim $1.0 GPa; the O--O--O bond angle ranges from 83$^{\circ}$ to 113$^{\circ}$, and the O--H$\cdots$O bond is bent from 112$^{\circ}$ to 160$^{\circ}$. Very high density amorphous ice is obtained by quenching to 80 K and decompressing the ice to ambient pressure from 160 K/1.3 GPa or 160 K/1.7 GPa; and the next-nearest O--O length is found to be 0.310 nm, just 0.035 nm beyond the nearest O--O distance of 0.275 nm.

Key words: molecule dynamics, amorphous ice, phase transition

中图分类号:  (Other amorphous solids)

  • 61.43.Er
61.43.Bn (Structural modeling: serial-addition models, computer simulation) 62.50.-p (High-pressure effects in solids and liquids) 64.70.P- (Glass transitions of specific systems)