Hydrogen compression-2

3:30 PM - 3:55 PM JST(6:30 AM - 6:55 AM UTC)

[In30] Efficiently predicting pressure-composition-temperature diagrams to discover low-stability metal hydrides

*Matthew David Witman¹, Lauren Way¹, Julien Fadonougbo², Rebecca Clulow², Lei Lei³, Sanliang Ling³, David Grant³, Martin Dornheim³, Tanumoy Banerjee⁴, Hanna Breunig⁴, Claudia Zlotea⁵, Andrew Rowberg⁶, Pin-Wen Guan¹, Vitalie Stavila¹, Mark Allendorf¹, Martin Sahlberg², Norman Bartelt¹ (1. Sandia National Laboratories (USA), 2. Uppsala University (Sweden), 3. University of Nottingham (UK), 4. Lawrence Berkeley National Laboratory (USA), 5. Universite Paris Est Creteil (France), 6. Lawrence Livermore National Laboratory (USA))

Keywords:

Thermodynamics,PCT prediction,Density functional theory,Materials discovery,Hydrogen compression