A New Molecular-Dynamics Approach for Fully Relaxed Crystals at Constant Pressure

Chin. Phys. Lett.

1997, Vol. 14

Issue (10): 764-767 DOI:

Original Articles

A New Molecular-Dynamics Approach for Fully Relaxed Crystals at Constant Pressure

LIU Gang;WANG En-ge;WANG Ding-sheng

Laboratory for Surface Physics, Institute of Physics & Certre for Condensed Matter Physics, Chinese Academy of Sciences, Beijing 100080

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LIU Gang, WANG En-ge, WANG Ding-sheng 1997 Chin. Phys. Lett. 14 764-767

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Abstract A new molecular-dynamics method at constant pressure has been proposed. As the three edge vectors of a crystal cell as well as the position vectors of all particles are taken as independent variables, this method allows the crystal to relax fully. Furthermore, the effect of pressure on the crystal structure is explicitly given in this approach. As an example, the evolution process of cobalt from a structure far from the final one to the ideal hexagonal close packing structure was given.

Keywords: 62.20.-x 46.30.Cn 03.20.+i

Published: 01 October 1997

PACS:	62.20.-x	(Mechanical properties of solids)
	46.30.Cn
	03.20.+i

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https://cpl.iphy.ac.cn/ OR https://cpl.iphy.ac.cn/Y1997/V14/I10/0764

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