Influence of thermostatting on nonequilibrium molecular dynamics simulations of heat conduction in solids

The Journal of chemical physics, pp. 234105-234105, 2019.

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Abstract:

Nonequilibrium molecular dynamics (NEMD) has been extensively used to study thermal transport at various length scales in many materials. In this method, two local thermostats at different temperatures are used to generate a nonequilibrium steady state with a constant heat flux. Conventionally, the thermal conductivity of a finite system ...More

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