Molecular-dynamic studies of monatomic glasses: How is glass transition simulated by computer?

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Abstract
The correspondence between glass transitions predicted by computer simulations and those observed in the laboratory is studied, reexamining results obtained previously, by computer simulation.Computer simulations have reported an explicit appearance of sharp or broad break in the volume (V)–temperature (T) curve; Here, broad means that the volume changes linearly at each side of higher and lower temperatures although it changes continuously at intermediate temperature region. The sharp or broad break, reminding of the second‐order‐like thermodynamic phase transition, has been ascribed to the evidence of glass transition because of its resemblance to results in the laboratories. However, the V–T curve depends crucially on the cooling procedure and less on the cooling rate: (1) Stepwise cooling yields the sharp or broad break in the V–T curve, while continuous cooling yields only a mild V–T curve over whole temperature region. The mild V–T curve no longer reminds one of a transition. This means that the appearance of a sharp or broad break in the V–T curve should not be used as evidence for a glass transition in computer simulations.

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