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Molecular Dynamical Simulation of Ice Phase Transition: Ice Ih to High-Density Amorphous |
DONG Shun-Le;WANG Yan |
Department of Physics, Ocean University of China, Qingdao 266071 |
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Cite this article: |
DONG Shun-Le, WANG Yan 2005 Chin. Phys. Lett. 22 3203-3205 |
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Abstract We put 5kbar and 12kbar on perfect ice Ih lattice at 77K and 180K. After 30000 simulation steps (in units of 10-15s), high-density amorphous ice is formed. Four-site simple-pair potential TIP4P is used
for molecular interactions and the rigid molecular model is employed. Phase transition processes are fitted by an exponential function, and different phase transition times τ are obtained from O-O radial distribution functions (366 and 359fs for 77K and 180K) and O-O-O angle distribution functions (126 and 116fs for 77K and 180K).
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Keywords:
83.20.Jp
61.43.-j
64.70.Kb
61.20.Ja
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Published: 01 December 2005
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