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Meeting

2026 TMS Annual Meeting & Exhibition

Symposium

Computational Thermodynamics and Kinetics

Presentation Title

Simulating Kinetic Ordering in Alloys Using DFT-Based Ising Models

Author(s)

Ihab Elmasri, Kyle Hunady, Anne Lin, Brent Fultz

On-Site Speaker (Planned)

Ihab Elmasri

Abstract Scope

We develop a framework for extracting pair potentials for use in an Ising Hamiltonian to model order–disorder transitions in alloys. Effective pair interactions are obtained from spin-polarized DFT calculations using a regression method that tracks changes in local environments during atomic swaps. These parameters are then validated by simulating a vacancy-mediated bcc Ising model to study the evolution of chemical order in Fe3Al. The model reproduces both B2 and DO3 structures and tracks ordering kinetics via short-range (Warren–Cowley) and long-range (diffraction-based) order parameters. Simulated kinetic trajectories are compared with experimental results from Mössbauer spectroscopy, which offers site-specific sensitivity to Fe environments through hyperfine field distributions. These methods show the applicability of classic Ising models with fixed pair interactions and provide a method for connecting simulation and experiment in the kinetics of alloy systems. This work is supported by NSF Grant 1904714.

Proceedings Inclusion?

Planned:

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