Elastic anisotropies, electronic structures and tensile properties of anti-perovskite M3AlC (M=Ti, Co, Fe, Mn) phases: A first-principles calculation
Renfu Wang, Ancang Yang, Longke Bao, Mingjun Peng, Yonghua Duan
Topics & Concepts
Perovskite (structure)Density functional theoryMaterials scienceBulk modulusIonic bondingUltimate tensile strengthMulliken population analysisAnisotropyThermal expansionCovalent bondChemical bondComputational chemistryThermodynamicsComposite materialChemistryCrystallographyIonOrganic chemistryQuantum mechanicsPhysicsMXene and MAX Phase MaterialsThermal Expansion and Ionic ConductivityPerovskite Materials and Applications