PhD student 8: First-principles materials modelling and screening
Objectives
Computational screening of experimental and theoretical materials databases for optimized TM performance.
In-depth analysis of mechanism of TM transition of the most promising materials.
Expected Results
- Hotlist of novel promising materials based on (a) a redesign of our screening workflow, i.e., now for TMG instead of MCM, (b) large scale first-principles DFT screening of materials data bases (ICSD, COD, etc.), and (c) extension/extrapolation and improved mining thereof using AI.
- Idem for promising compositions.
- Accurate free energy and entropy changes and mechanistic insight for selected promising materials.
Work Package
WP4