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Thermodynamics of the System Ag2se-Ag2s: A Molecular Dynamics Study

Published online by Cambridge University Press:  21 February 2011

A. Smith,
R. Ravelo and
N. Pingitore
A. Smith
Affiliation:
Department of Physics, University of Texas, El Paso, TX 79968
R. Ravelo
Affiliation:
Department of Physics, University of Texas, El Paso, TX 79968
N. Pingitore
Affiliation:
Department of Geological Sciences, University of Texas, El Paso, TX 79968
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Abstract

We report on Molecular Dynamics (MD) studies of free energy and vibrational entropy differences of the binary system Ag2Se-Ag2S as function of temperature. We have employed the methods of adiabatic switching and temperature integration over a reversible path to obtain the phase diagram. We discuss the nature of the entropy difference in terms of ion mobility and previous MD calculations of diffusion rates in these systems.

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References

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