Dislocation modeling in bcc lithium: A comparison between continuum and atomistic predictions in the modified embedded atoms method

• We present a validation of a dislocation-based theory using atomistic calculations performed in the MEAM framework.
• The procedure to develop fictive potentials in the MEAM framework is presented.
• Core properties of edge dislocation in Li are calculated in the MEAM framework.

In this study, the modified embedded-atom method (MEAM) was applied to compare the predictions of dislocation core properties obtained by molecular statics with the continuum predictions obtained in the framework of the simplified 1D-Peierls–Nabarro model. To this end, a set of four fictive Li potentials in the MEAM framework was proposed with the condition that all four potentials reproduce the same elastic constants, the same transition energies between bcc and fcc crystal structures, and between bcc and hcp crystal structures, while the unstable stacking fault energy on the plane {110} in the direction <111> was varied around the value predicted by first-principles. Within these potentials, direct atomistic calculations were performed to evaluate dislocation core properties such as dislocation half width and Peierls stress and the results were compared with continuum predictions. We found that the trends predicted by the Peierls–Nabarro model, i.e. (i) a decrease of the dislocation half width with increasing unstable stacking fault energy, and (ii) an increase of the Peierls stress with increasing the magnitude of the unstable stacking fault energy, were recovered using atomic calculations in the MEAM framework. Moreover, the magnitude of the dislocation half width and the Peierls stress calculated in the MEAM framework are in good agreement with the Peierls–Nabarro predictions when the dislocation half width is determined using a generic strategy. Specifically, the dislocation half width is defined as the distance for which the disregistery is included between b/4 and 3b/4. It was, therefore, demonstrated herein that the set of fictive potentials could be parameterized in the MEAM framework to validate or to disprove the continuum theory using atomistic methods.