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cond-mat.mtrl-sci2026
Electrochemical and thermal control of continuous phase transitions in P2-NaxNi1/3Mn2/3O2
Dylan A. Edelman, John Cattermull, Jue Liu +7
Sodium layered oxides often undergo phase transformations involving ordering or disordering of Na+ upon desodiation, i.e., when cycled as a battery electrode. Accurately characteri…
cond-mat.mtrl-sci2024
Phase stability in the Hf-N and Zr-N systems
Jonathan Li, Derick Ober, Anton Van der Ven
Hf and Zr nitrides are promising compounds for many technologically important areas, including high temperature structural applications, quantum computing and solar/optical applica…
cond-mat.mtrl-sci2024
Thermodynamically Informed Priors for Uncertainty Propagation in First-Principles Statistical Mechanics
Derick E. Ober, Anton Van der Ven
This work demonstrates how first-principles thermodynamic research within a Bayesian framework can quantify and propagate uncertainties to downstream thermodynamic calculations. To…