Thermodynamic vs Dynamic Stability in DFT | Lecture 03 | Hydrogen Storage Course

In this lecture, we discuss an important concept in computational materials science and density functional theory (DFT): Thermodynamic vs Dynamic Stability, with a special focus on hydrogen storage materials, particularly perovskite-based hydrides. Understanding stability is essential in materials design because a material must not only show good hydrogen storage capacity but must also be energetically favorable and structurally stable to be useful in real applications. In this lecture, we explain: What thermodynamic stability means in DFT How formation energy is calculated and interpreted What dynamic stability means in terms of phonon calculations Why imaginary phonon modes indicate instability The difference between energy-based and vibration-based stability Application of these concepts in hydrogen storage materials We also derive and explain the formation energy formula per atom used in hydride systems and discuss how it helps determine whether a material is stable or not. This lecture is part of the: 🎓 Hydrogen Storage DFT Course (Lecture 03) #DynamicStability #FormationEnergy #PhononDispersion #DFT #DensityFunctionalTheory #ComputationalMaterialsScience #MaterialScience #HydrogenStorage #PerovskiteMaterials #ThermodynamicStability #QuantumPhysics #SolidStatePhysics #FirstPrinciples #CASTEP #VASPSimulation #AbInitio #PhysicsLecture #ResearchLecture #MaterialSimulation #EnergyMaterials