3 papers
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.stat-mech2025
Bayesian Prior Construction for Uncertainty Quantification in First-Principles Statistical Mechanics
Derick E. Ober, Sesha Sai Behara, Anton Van der Ven
First-principles statistical mechanics enables the prediction of thermodynamic and kinetic properties of materials, but is computationally expensive. Many approaches require surrog…
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…