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Acta Physico-Chimica Sinica  1995, Vol. 11 Issue (10): 890-895    DOI: 10.3866/PKU.WHXB19951007
Article     
A Study of Molecular Dynamics Simulation for Rubidium Chloride Melting
Cheng Zhao-Nian,Ding Hong,Lei Yu,Xu Li
Shanghai Institute of Metallurgy,Academia Sinica,Shanghai 200050
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Abstract  

The structures and properties of RbCl system at different temperatures have been studies by using the constant pressure molecular dynamics simulation. The equilibrium properties, transport properties, and structure characteristics given by the constant pressure simulation are coincident with those from the constant volume simulation. The calculation of bond order parameters indicated that the melting process of system took a time of magintude order of vibration relaxation under the condition without introducing thermal conduction mechanism. It is expected that the constant pressure simulation can be developed into a useful tool for material design, because the density data of materials designed is not necessary in the simulation.



Key wordsRbCl      Melting process      Constant-pressure molecular dynamics simulation     
Received: 31 December 1994      Published: 15 October 1995
Corresponding Authors: Cheng Zhao-Nian   
Cite this article:

Cheng Zhao-Nian,Ding Hong,Lei Yu,Xu Li. A Study of Molecular Dynamics Simulation for Rubidium Chloride Melting. Acta Physico-Chimica Sinica, 1995, 11(10): 890-895.

URL:

http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB19951007     OR     http://www.whxb.pku.edu.cn/Y1995/V11/I10/890

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