Reconsideration of Continuum Thermomechanical Quantities in Atomic Scale Simulations

As motivation builds to consider mechanics of nanometer scale objects, it is increasingly advantageous to implement models with finer resolution than standard continuum approaches. For such exercises to prove fruitful, these models must be able to quantify continuum thermomechanical quantities; furthermore, it may be necessary to do so on a sub-system level in order to assess gradients or distributions in a given property. Herein we review the calculation of stress, heat flux, and temperature in atomic scale numerical simulations such as the molecular dynamics method.