2002/12/19 by M. Scott Shell, M. S. Shell, P. G. Debenedetti +5
Engineering · Materials Science · Mathematics · Physics and Astronomy · #Classical mechanics #Energy landscape #Entropy (arrow of time) #Equation of state #Formalism (music) #Geometry #Glass transition #Hard spheres #Ideal (ethics) #Ideal gas #Material Dynamics and Properties #Mathematics #Phase Equilibria and Thermodynamics #Physics #Scaling #Statistical physics #Supercooling #Theoretical and Computational Physics #Theoretical physics #Thermodynamics #cond-mat.soft #cond-mat.stat-mech
paper · pdf · doi:10.1063/1.1566943
published as J. Chem. Phys., 118, 8821, 2003 · 11 pages, 3 figures
arxiv created 2002/12/19 · openalex publication_date 2003/05/08 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Using the inherent structure formalism originally proposed by Stillinger and Weber [Phys. Rev. A 25, 978 (1982)], we generalize the thermodynamics of an energy landscape that has an ideal glass transition and derive the consequences for its equation of state. In doing so, we identify a separation of configurational and vibrational contributions to the pressure that corresponds with simulation studies performed in the inherent structure formalism. We develop an elementary model of landscapes appropriate for simple liquids that is based on the scaling properties of the soft-sphere potential complemented with a mean-field attraction. The resulting equation of state provides an accurate representation of simulation data for the Lennard-Jones fluid, suggesting the usefulness of a landscape-based formulation of supercooled liquid thermodynamics. Finally, we consider the implications of both the general theory and the model with respect to the so-called Sastry density and the ideal glass transition. Our analysis shows that a quantitative connection can be made between properties of the landscape and a simulation-determined Sastry density, and it emphasizes the distinction between an ideal glass transition and a Kauzmann equal-entropy condition.