Temperature fluctuations in canonical systems: Insights from molecular dynamics simulations
J Hickman and Y Mishin, PHYSICAL REVIEW B, 94, 184311 (2016).
Molecular dynamics simulations of a quasiharmonic solid are conducted to elucidate the meaning of temperature fluctuations in canonical systems and validate a well-known but frequently contested equation predicting the mean square of such fluctuations. The simulations implement two virtual and one physical ( natural) thermostat and examine the kinetic, potential, and total energy correlation functions in the time and frequency domains. The results clearly demonstrate the existence of quasiequilibrium states in which the system can be characterized by a well-defined temperature that follows the mentioned fluctuation equation. The emergence of such states is due to the wide separation of time scales between thermal relaxation by phonon scattering and slow energy exchanges with the thermostat. The quasiequilibrium states exist between these two time scales when the system behaves as virtually isolated and equilibrium.
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