856 citations · 1.2k across the 19 of their papers we have counts for
19 papers
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…
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…
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…
Chemo-mechanics in alloy phase stability
Sesha Sai Behara, John C. Thomas, Brian Puchala +1
We describe a first-principles statistical mechanics method to calculate the free energies of crystalline alloys that depend on temperature, composition, and strain. The approach r…
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…
Ferroelastic toughening: can it solve the mechanics challenges of solid electrolytes?
Anton Van der Ven, Robert M. McMeeking, Raphaële J. Clément +1
The most promising solid electrolytes for all-solid-state Li batteries are oxide and sulfide ceramics. Current ceramic solid electrolytes are brittle and lack the toughness to with…