Departmental Papers (CBE)
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A detailed analysis of homogeneous melting in crystalline materials modeled by empirical interatomic potentials is presented using the theory of inherent structures.We show that the homogeneous melting of a perfect, infinite crystalline material can be inferred directly from the growth exponent of the inherent structure density-of-states distribution expressed as a function of formation enthalpy. Interestingly, this growth is already established by the presence of very few homogeneously nucleated point defects in the form of Frenkel pairs. This finding supports the notion that homogeneous melting is appropriately defined in terms of a one-phase theory and does not require detailed consideration of the liquid phase. We then apply this framework to the study of applied hydrostatic compression on homogeneous melting and show that the inherent structure analysis used here is able to capture the correct pressure-dependence for two crystalline materials, namely silicon and aluminum. The coupling between the melting temperature and applied pressure arises through the distribution of formation volumes for the various inherent structures.
Nieves, A. M., & Sinno, T. (2011). An Enthalpy Landscape View of Homogeneous Melting in Crystals. Retrieved from https://repository.upenn.edu/cbe_papers/153
Date Posted: 13 October 2011
This document has been peer reviewed.
Nieves, A.M. and Sinno, T. (2011). An enthalpy landscape view of homogeneous melting in crystals. The Journal of Chemical Physics. 135, 074504.
© 2011 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics. and may be found at http://dx.doi.org/10.1063/1.3624656.