An embedded atom model for Ga-Pd systems: From intermetallic crystals to liquid alloys.

Abstract

We present an embedded atom model (EAM) potential for modeling Ga-Pd interactions within intermetallic solids and liquid alloys. The molecular mechanics potential was parameterized on the basis of the structure and mechanical properties of GaPd2, whereas a series of other GaxPd1-x phases and liquid alloy systems allowed rigorous benchmarking. For the intermetallic solids, structures and elastic moduli were found in very reasonable agreement with experimental structures and results from DFT calculations. The liquid models were characterized from molecular dynamics simulations that also showed nice agreement with experimental and ab initio reference data. Moreover, the perspectives of the EAM model are illustrated by the elucidation of an alloy nanodroplet model whose characterization includes the kinetics of Pd dopant diffusion from the Ga droplet surface to the bulk liquid and vice versa.