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Meeting

2026 TMS Annual Meeting & Exhibition

Symposium

Computational Thermodynamics and Kinetics

Presentation Title

Large-Scale Materials Modeling Using DFT-FE

Author(s)

Sambit Das

On-Site Speaker (Planned)

Sambit Das

Abstract Scope

I will present a massively parallel real-space DFT framework (DFT-FE), which is based on higher-order adaptive spectral finite-elements. I will discuss the efficient and scalable numerical algorithms in conjunction with HPC centric implementation strategies for the solution of Kohn-Sham equations, that has enabled computationally efficient, fast and accurate DFT calculations on generic material systems reaching ~200,000 electrons. Finally, I will discuss two recent large-scale applications of DFT-FE. First is on icosahedral ScZn7.33 and YbCd5.7 quasicrystals, where we successfully computed for the first time their surface and bulk energies. Convex hull stability analysis reveals them to be ground-state phases, and size-dependent convex hull stability analysis further reveals competitive influence of surface and bulk energies with implications towards their nucleation. The second application is on investigating the core-energetics of pyramidal dislocations in magnesium in presence of dilute solute alloying, that has provided crucial insights towards predictive modelling of ductility in magnesium.

Proceedings Inclusion?

Planned:

Keywords

Modeling and Simulation, Magnesium, Computational Materials Science & Engineering

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Characterizing Thermodynamic Predictions Across Interatomic Potentials

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Computing, Measuring and Using the Entropy of Materials

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Defect Energy Formalism for CALPHAD Thermodynamics of Dilute Point Defects

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Diffusion in the TiN and Ti₂N Systems: The Case of N, Ti and O

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