Author

Seung-Wu Han

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Preprint Oct 2026

Defect-limited thermal transport in AlN using pretrained machine-learning interatomic potentials

Aluminum nitride (AlN) is an important thermal management material whose high lattice thermal conductivity is strongly suppressed by oxygen impurities. We investigate phonon scattering by oxygen-related defects using pretrained universal machine-learning interatomic potentials (MLIPs), molecular dynamics (MD), and phon...

Minseok Moon, Wonjun Choi, Seung-Wu Han et al. · 0 citations

#artificial intelligence Preprint Sep 2026

Agentic programs: an emerging form of scientific software in computational materials science

It is argued that recent LLM-based agent harnesses enable an emerging form of scientific software, agentic programs, that combine deterministic algorithms with bounded LLM-based judgment, task-specific verification, episodic maturation, and complete delegation in production.

Y. Lim, Haekwan Jeon, Jaesun Kim et al. · 0 citations