Atomistic simulation of mechanical properties of diamond and silicon carbide by a field theory

This paper presents a multiscale field theory and its application in modelling and simulation of atomistic systems involving three-body interaction forces. Atomistic formulation of the multiscale field theory is introduced. Numerical simulations based on the field theory are performed to investigate the material behaviours of diamond and silicon carbide at the atomic scale. We have obtained the tensile strength and the elastic modulus that approach that obtained by first principles calculations for both diamond and silicon carbide. Their nanoscale deformation and failure mechanism are revealed. It is interesting to observe that under tensile loading, unlike silicon carbide, diamond has gone through a phase transformation as well as local amorphization before failure. The potential application of this atomic field theory is discussed.

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