TY - JOUR

T1 - Statistical description of the thermodynamics of glass-forming liquids

AU - Kirchner, Katelyn A.

AU - Goyal, Sushmit

AU - McKenzie, Matthew E.

AU - Harris, Jason T.

AU - Mauro, John C.

N1 - Publisher Copyright:
© 2020 Elsevier B.V.

PY - 2020/12/1

Y1 - 2020/12/1

N2 - The design of new glass products centers around connecting the structural features of a network to their macroscopic properties. Since glass-forming liquids lack long-range order, their local structure is described through statistical mechanical means. Though it is possible to determine the distribution of probable microstates through stochastic sampling, such techniques may be computationally inefficient. In this paper, we introduce a statistical mechanical approach to calculate the probability and degeneracy of each possible microstate for a given composition and temperature. These probability distributions are used to calculate the corresponding thermodynamic properties, including configurational entropy, configurational enthalpy, and configurational Gibbs free energy, for an arbitrary glass-forming liquid.

AB - The design of new glass products centers around connecting the structural features of a network to their macroscopic properties. Since glass-forming liquids lack long-range order, their local structure is described through statistical mechanical means. Though it is possible to determine the distribution of probable microstates through stochastic sampling, such techniques may be computationally inefficient. In this paper, we introduce a statistical mechanical approach to calculate the probability and degeneracy of each possible microstate for a given composition and temperature. These probability distributions are used to calculate the corresponding thermodynamic properties, including configurational entropy, configurational enthalpy, and configurational Gibbs free energy, for an arbitrary glass-forming liquid.

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U2 - 10.1016/j.physa.2020.125059

DO - 10.1016/j.physa.2020.125059

M3 - Article

AN - SCOPUS:85089435693

SN - 0378-4371

VL - 559

JO - Physica A: Statistical Mechanics and its Applications

JF - Physica A: Statistical Mechanics and its Applications

M1 - 125059

ER -