Constant-stress nonequilibrium molecular dynamics: Shearing of the soft-sphere crystal and fluid

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Abstract
A new method is described for studying shear flow in fluids and crystals using nonequilibrium molecular dynamics (NEMD) based on determining the response of the system to a predetermined homogeneous shear stress. Flow phenomena may be examined which would not be accessible using other techniques. We demonstrate the existence of a yield stress for shear along the (111) plane of an ideal (i.e., defect-free) fcc soft-sphere crystal. The significant differences with previous simulation results using constant strain rate NEMD are discussed in terms of artifacts introduced by sample size effects and crystal geometries in relation to the direction of shear.