Construction of n-body potentials for hcp-bcc metal systems within the framework of embedded atom method

摘要

An effective fitting approach together with ab initio calculation is proposed for construction of n-body potentials for hcp-bcc metal systems under the framework of the embedded atom method. In two representative systems, i.e., the miscible Co-Nb and immiscible Sc-W systems, the potentials so constructed are proven to be relevant in reproducing some static properties. Moreover, applying the potentials, molecular dynamics simulations using solid solution models predict that the glass-forming ranges of Co-Nb system are within 18-84 at. % of Nb, and reveal that amorphous alloys can be formed with Sc-enriched compositions and the critical solubility of W in the Sc-based solid solution is 15 at. %. Interestingly, the predicted composition ranges favoring metallic glass formation are in good agreement with the experimental observations.