Cooling-rate dependence of kinetic and mechanical stabilities of simulated glasses

H Staley and E Flenner and G Szamel, JOURNAL OF CHEMICAL PHYSICS, 142, 244508 (2015).

DOI: 10.1063/1.4922937

Glasses created through vapor deposition on a substrate maintained at a proper temperature possess higher kinetic and mechanical stabilities than glasses created by cooling at a constant rate. Molecular dynamics simulations are being increasingly used to understand why vapor deposition improves glasses' stability. There are, however, few detailed molecular dynamics studies of the dependence of the properties of glasses cooled at a constant rate on the rate of cooling. Thus, there is no clear benchmark for comparing ultrastable simulated glasses to simulated glasses prepared through cooling at a constant rate. Here, we examine the dependence of the properties of simulated glasses on the cooling rate used in their preparation. We examine the kinetic stability by measuring the time it takes for a glass to transform back to a liquid upon heating and heterogeneous dynamics during heating. We also examine properties of the energy landscape, and we evaluate mechanical stability by calculating the shear modulus of the glass. The methods outlined here can be used to assess kinetic and mechanical stabilities of simulated glasses generated using specialized algorithms and provide a benchmark for those algorithms. (C) 2015 AIP Publishing LLC.

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