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Thermodynamic Modeling of Complex Solid Solutions in the Lu-H-N System via Graph Neural Network Accelerated Monte Carlo Simulations

Pin-Wen Guan*, Catalin D. Spataru, Vitalie Stavila, Reese Jones, Peter A. Sharma, and Matthew D. Witman†

  • *Contact author: pguan@sandia.gov
  • †Contact author: mwitman@sandia.gov

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

Lauren Way, Veronique Charbonnier, Julien O. Fadonougbo, Rebecca Clulow, Lei Lei, Sanliang Ling, David Grant, Martin Dornheim, Tanumoy Banerjee, Hanna Breunig, Claudia Zlotea, Andrew J. E. Rowberg, Pin-Wen Guan, Vitalie Stavila, Mark D. Allendorf, Martin Sahlberg, Kouji Sakaki, Norman C. Bartelt, and Matthew D. Witman

J. Mater. Chem. A 14 2967 (2026)

Stability and Structure of Binary Metal Hydrides under Pressure, Electrochemical Potential, and Combined Pressure Electrochemistry

Mgcini Keith Phuthi, Pin-Wen Guan, Russell J. Hemley, and Venkatasubramanian Viswanathan

Chem. Mater. 38 1232 (2026)

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