most citedThermodynamic Integration for Dynamically Unstable Systems Using Interatomic Force Constants without Molecular Dynamics

2 citations · 2 across the 2 of their papers we have counts for

collaborators

2 papers

cond-mat.mtrl-sci2026

Magnetic Contributions to Phase Stability in the Co-Ni Binary: A First-Principles CALPHAD Study

Prajna Jalagam, Zhigang Wu, John Lawson +1

We propose a simple method to employ ab-initio calculations to determine magnetic contributions to free energy of alloys. Validation on the Co-Ni binary demonstrates that this ab i…

cond-mat.mtrl-sci2024★ 2 cited

Thermodynamic Integration for Dynamically Unstable Systems Using Interatomic Force Constants without Molecular Dynamics

Junsoo Park, Zhigang Wu, John W. Lawson

We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition t…