Al3Pd2, a novel intermetallic compound: A first-principles study

Abstract

The potential crystal structures of Al3Pd2 are explored by utilizing the newly developed particle swarm optimization (PSO) algorithm for crystal structure prediction based on first-principles calculations. In addition to the previously proposed phase (t-Al3Pd2), a new high-pressure phase for Al3Pd2 was found: a C2/m symmetric structure (m-Al3Pd2). The calculations of the elastic constants and phonon dispersions demonstrate that the new phase is mechanically and dynamically stable. The enthalpy of the new phase is found to be lower than that of the known t-Al3Pd2 phase at an applied pressure of approximately 13 GPa. Furthermore, we also investigated the phase transition energy barrier and the effect of temperature on the phase transition between the two Al3Pd2 phases. Based on the predicted bulk and shear moduli, the new phase behaves in a ductile manner, which is the same as the known phase. In addition, the electronic structure and the crystal orbital Hamilton population (COHP) diagrams were also calculated to provide further understanding of the transport and bonding features of the novel phase.