Molecular dynamics computer simulation of nanophase Ni: structure and mechanical properties

Abstract

Molecular dynamics computer simulations of creep experiments on large Ni nanophase samples with different mean grain size are performed on a massively parallel platform (Cray-T3D). The samples have been constructed by filling up an assigned volume with a polycrystal nucleated from different seeds with random location and orientation. After relaxation to a minimum enthalpy, the samples have been submitted to a constant uniaxial stress. Among the deformation mechanism responsible for the accomodation of the applied stress, grain boundary sliding, grain rotation and grain boundary motion are identified.