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Constant-Temperature Molecular-Dynamics Simulation of the 2D Melting Transition of Rb and K

Published online by Cambridge University Press:  01 January 1992

J. D. Fan  and
Zhi-Xiong Cai
J. D. Fan
Affiliation:
Department of Physics, Southern University and A & M College, Baton Rouge, LA 70813
Zhi-Xiong Cai
Affiliation:
Materials Science Division, Brookhaven National Laboratory, Upton, NY 11973
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Abstract

The energy histogram method, introduced by Ferrenberg and Swendsen [Phys. Rev. Lett., 61, 2635, (1988) and 63, 1195, (1989)], was applied for the first time to the constant temperature molecular dynamics (MD) simulation of a two-dimensional (2D) system with incommensurate structures. We performed MD simulations for the stage-2 graphite intercalation compounds (GIC's) with Rb or K being the intercalants (Rb-GIC's and K- GIC's). The temperature dependence of the specific heat, Cv, is calculated for various sizes up to 864 atoms. The melting temperature was found to be 158 K for Rb-GIC's and 119 K for K-GIC's, respectively, which are in agreement with the experimental observations.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 367
Copyright
Copyright © Materials Research Society 1993

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References

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