Virtual predictions of new materials (e.g., predictions from machine learning models or density functional theory calculations) are becoming more commonplace. This video explains the central concepts needed to understand and contextualize these virtual predictions. In particular, it explains the concept of convex hull stability that underpins commonly used terms such as "energy above the hull" for assessing new materials stability.
00:00 Intro
00:54 How do we define new materials?
02:43 Why do we care about “stable” materials?
03:39 (Failed) example of new materials prediction & synthesis: Li3Fe(BO3)2
05:57 (Successful) example of new materials prediction & synthesis: Li9V3(P2O7)3(PO4)2
07:13 Summary of “new” and “stable” materials definitions
07:32 Detailed explanation of convex hulls for materials stability
12:04 Defining and understanding common terms: “energy above hull” / “hull distance” / “phase separation energy”, “inverse hull distance” / “energy below hull”, etc.
14:22 Relationship between convex hull and phase diagrams: binary example (Ti-Al)
16:48 Relationship between convex hull and phase diagrams: ternary example (Ti-Ni-O)
19:36 Correspondence between “energy above hull” and synthesizability
21:49 Obtaining a correct convex hull: accuracy, completeness, and temperature effects
25:50 Conclusion and summary
26:48 Things not covered: active research topics in this field
28:24 Other resources
Other resources mentioned:
Wenhao Sun talk: • Wenhao Sun APS Invited...
Phase Diagram comic: hackingmaterials.com/2014/05/...
2 июн 2024
