3 papers
cond-mat.mtrl-sci2026
From MLIPs to Microstructure: A High-Throughput Computational Framework to Design Spinodal Alloys in High-Dimensional Composition Spaces via Analytic Derivatives of CALPHAD Model Predictions
Courtney Kunselman, Doguhan Sariturk, Siya Zhu +2
Identifying regions of design space subject to spinodal decomposition is a critical component of alloy design in high-dimensional composition spaces. In cases where designers are s…
cond-mat.mtrl-sci2025
Construction and Tuning of CALPHAD Models Using Machine-Learned Interatomic Potentials and Experimental Data: A Case Study of the Pt-W System
Courtney Kunselman, Siya Zhu, Doguhan Sariturk +1
This work introduces PhaseForgePlus -- a computationally efficient, fully open-source workflow for physically-informed CALPHAD model generation and parameter fitting. Using the Pt-…
cond-mat.mtrl-sci2025
Analytical Gradient-Based Optimization of CALPHAD Model Parameters
Courtney Kunselman, Brandon Bocklund, Richard Otis +1
The calibration of CALPHAD (CALculation of PHAse Diagrams) models involves the solution of a very challenging high-dimensional multiobjective optimization problem. Traditional appr…