Atomic-scale instabilities, in which atomic bonds were broken and reform as the body shifts into a lower-energy configuration, were responsible for a wide range of material behaviours of interest. Building upon previous work, an outline was given here of the construction of a criterion for the prediction of such instabilities. The criterion was implemented within the context of the well-known embedded atom method family of interatomic potentials. two examples of the application of this criterion were presented: oriented cavitation in a face-centered cubic crystal due to uniform triaxial stretching and dislocation nucleation due to nano-indentation of the (001) face of a face-centered cubic crystal.

Prediction of Instabilities at the Atomic Scale. T.J.Delph, J.A.Zimmerman: Modelling and Simulation in Materials Science and Engineering, 2010, 18[4], 045008