TiAlNb alloy interatomic potentials: comparing passive and active machine learning techniques with MTP and DeePMD

TiAlNb alloy interatomic potentials: comparing passive and active machine learning techniques with MTP and DeePMD

Intermetallic titanium aluminides are interesting for aerospace and automotive applications due to their superior high-temperature mechanical properties. In particular, γ-TiAl-based alloys containing 5–10 at.% Niobium (Nb) have attracted significant attention. Molecular dynamics (MD) simulations can...

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Bibliographic Details
Main Authors: Anju Chandran, Archa Santhosh, Claudio Pistidda, Paul Jerabek, Roland C. Aydin, Christian J. Cyron
Format: Article
Language:English
Published: Frontiers Media S.A. 2025-07-01
Series:Frontiers in Materials
Subjects:
TiAlNb alloy
machine-learning interatomic potentials
deep learning
moment tensor
active learning
molecular dynamics
Online Access:https://www.frontiersin.org/articles/10.3389/fmats.2025.1591955/full
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https://www.frontiersin.org/articles/10.3389/fmats.2025.1591955/full

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