Powered by OpenAIRE graph
Found an issue? Give us feedback
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Frontiers in Materia...arrow_drop_down
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
Frontiers in Materials
Article . 2025 . Peer-reviewed
License: CC BY
Data sources: Crossref
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
Frontiers in Materials
Article . 2025
Data sources: DOAJ
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
Frontiers in Materials
Article . 2025
License: CC BY
ZENODO
Article . 2025
License: CC BY
Data sources: Datacite
ZENODO
Article . 2025
License: CC BY
Data sources: Datacite
versions View all 5 versions
addClaim

This Research product is the result of merged Research products in OpenAIRE.

You have already added 0 works in your ORCID record related to the merged Research product.

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

Authors: Anju Chandran; Archa Santhosh; Claudio Pistidda; Paul Jerabek; Roland C. Aydin; Roland C. Aydin; Christian J. Cyron; +1 Authors

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

Abstract

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 elucidate and optimize these materials, provided that accurate interatomic potentials are available. In this work, we compare active and passive machine learning approaches for developing TiAlNb interatomic potentials using both deep potential molecular dynamics (DeePMD) and the moment tensor potential (MTP) methods. Our comprehensive evaluation encompasses elastic constants, equilibrium volume, lattice parameters, and finite-temperature behavior, as well as simulated tension tests and generalized stacking fault energy calculations to assess the impact of Nb on the thermo-mechanical properties of γ-TiAl and α2-Ti3Al phases. Active learning consistently outperformed passive learning for both methods while requiring only a fraction of the training samples. Notably, active learning with DeePMD yielded a single potential capable of predicting the properties of both phases, whereas MTP exhibited limitations that necessitated separate training for each phase. Although active learning potentials excelled in predicting high-temperature behavior, their room-temperature property predictions were less accurate due to a sample selection bias toward higher temperatures. Overall, our thermomechanical analysis demonstrates that Nb incorporation enhances ductility while simultaneously reducing strength.

Country
Germany
Keywords

Technology, moment tensor, active learning, T, deep learning, TiAlNb alloy, machine-learning interatomic potentials, density functional theory, molecular dynamics

  • BIP!
    Impact byBIP!
    citations
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    0
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Average
Powered by OpenAIRE graph
Found an issue? Give us feedback
citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
Green
gold