Zhengzhe Lin

Crystal Structure Prediction and 0 K Stability Assessment of Hypothetical Re3Zr Polymorphs: Vibrational, Elastic, and Electronic Properties

Re3Zr has recently been proposed in the cubic Pm-3n structure. Its alternative atomic arrangements and thermodynamic position within the Re–Zr system have not been systematically resolved. In this work, CALYPSO particle-swarm structure searches combined with density functional th...