Molecular Dynamical Simulation of Ice Phase Transition: Ice Ih to High-Density Amorphous

Chin. Phys. Lett.

2005, Vol. 22

Issue (12): 3203-3205 DOI:

Original Articles

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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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).

Keywords: 83.20.Jp 61.43.-j 64.70.Kb 61.20.Ja

Published: 01 December 2005

PACS:	83.20.Jp
	61.43.-j	(Disordered solids)
	64.70.Kb
	61.20.Ja	(Computer simulation of liquid structure)

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https://cpl.iphy.ac.cn/ OR https://cpl.iphy.ac.cn/Y2005/V22/I12/03203

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