3 papers
cond-mat.mtrl-sci2026
Illuminating early ZrC oxidation using ensemble small-cell DFT with dynamic gas management
Philip Wurzner, Boyang Chen, Matthias Möller +3
During zirconium carbide oxidation, liberated carbon can remain beneath the oxide or escape as gas, complicating the interpretation of mass measurements. We adapt the small-cell en…
cond-mat.mtrl-sci2026
SLUSCHI-UP: A Web Infrastructure for SLUSCHI Melting-Temperature Calculations Using Universal Machine-Learning Interatomic Potentials
Qi-Jun Hong
Melting temperature is a critical property for high-temperature materials design, but first-principles melting calculations based on finite-temperature molecular dynamics can requi…
cond-mat.mtrl-sci2025
Extending SLUSCHI for Automated Diffusion Calculations
Qi-Jun Hong, Qing Chen, Ligen Wang +6
We present an extension of the SLUSCHI package (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces) to enable automated diffusion calculations from first-principl…