A comparative study on the stability of six Ir/Ir3X (X = Ti, V, Zr, Nb, Hf, Ta) interfaces by first-principle and AIMD calculations
Xue Bai, Yingfan Li, Yiran Wang, Qiaoling Zheng, Xuewei Fang, Qingkun Liu, Bo Yan, Yimin Gao
Topics & Concepts
StackingMaterials scienceSurface energyStacking-fault energyKinetic energyStacking faultLattice (music)Structural stabilityChemical stabilityCrystallographyLattice energyThermodynamicsChemical physicsPhysical chemistryChemistryCrystal structureAlloyMetallurgyEngineeringOrganic chemistryPhysicsAcousticsQuantum mechanicsStructural engineeringComposite materialIntermetallics and Advanced Alloy PropertiesSemiconductor materials and interfacesHigh Temperature Alloys and Creep