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


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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Correspondence to A. Smith.

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Smith, A., Ravelo, R. & Pingitore, N. Thermodynamics of the System Ag2se-Ag2s: A Molecular Dynamics Study. MRS Online Proceedings Library 398, 531–536 (1995).

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