Prediction of a new Sn-based MAX phases for nuclear industry applications: DFT calculations

Lately, the MAX phases have been gained an enormous technological attention due to their duel inherent metallic and ceramic properties. Herein, we have investigated by means of the full potential linearized augmented plane wave (FP-LAPW) method for determining the structural, mechanical, electronic and thermodynamic properties of 312 MAX phases M3SnC2 (M = V, and Nb). The intended M3SnC2 compounds generally exist in two possible polymorphs α and...