DFT and MLIP study of solute segregation to coherent and semi-coherent α-Fe/Fe$_3$C interfaces

[2602.14603] DFT and MLIP study of solute segregation to coherent and semi-coherent α-Fe/Fe$_3$C interfaces Skip to main content Search Submit Donate Log in Condensed Matter > Materials Science arXiv:2602.14603 (cond-mat) [Submitted on 16 Feb 2026 ( v1 ), last revised 28 Aug 2026 (this version, v2)] Title: DFT and MLIP study of solute segregation to coherent and semi-coherent α-Fe/Fe$_3$C interfaces Authors: Amin Reiners-Sakic , Ronald Schnitzer , David Holec View PDF Abstract: Solute segregation to interfaces significantly impacts material behavior. A large majority of theoretical works focus on grain boundaries and coherent interfaces. Studies on semi-coherent interfaces are usually prohibited by the structural complexity, yielding models beyond the practical capability of density functional theory (DFT), or chemical complexity, restricted by the availability of (classical) interatomic potentials. This work investigates solute segregation to the coherent and semi-coherent $\alpha$-Fe/Fe$_3$C interface in pearlite and its effect on mechanical properties using novel universal machine learning interatomic potentials (uMLIPs). DFT calculated solution enthalpies, segregation energetics, and changes in cohesion at the coherent interface are used to benchmark several state-of-the-art uMLIPs. We find that the GRACE-2L-OAM and GRACE-2L-OMAT models most accurately reproduce the quantum-mechanical predictions. While Cu has the strongest segregation energy of $\approx$ -0.3 eV to the coherent interface among the investigated tramp and trace elements, all of them, As, Cr, Cu, Mo, Ni, P, Sb, and Sn, exhibit significantly more negative segregation values reaching below $\approx$ -1.5 eV in the presence of the misfit dislocation at the semi-coherent interface. The deepest traps are identified in the vicinity of the dislocation core, although the spatial distribution of segregation energies differs markedly among the solute species. The cohesion of the coherent interface is strongly reduced by Sb, Sn, P, and As, and only mildly by Cu, whereas Ni shows a negligible effect, and Cr and Mo slightly enhance cohesion. In contrast, all investigated solutes (except for P) tend to embrittle the semi-coherent interface, with Sn and, especially, Sb having the strongest impact in tensile tests performed in the out-of-plane direction. Abstract shortened for ArXiv. Comments: Pearlite, Coherent and semi-coherent interfaces, Segregation, Cohesion, Universal machine learning interatomic potentials, DFT Subjects: Materials Science (cond-mat.mtrl-sci) Cite as: arXiv:2602.14603 [cond-mat.mtrl-sci] (or arXiv:2602.14603v2 [cond-mat.mtrl-sci] for this version) https://doi.org/10.48550/arXiv.2602.14603 Focus to learn more arXiv-issued DOI via DataCite Journal reference: npj Computational Materials 12, 290 (2026) Related DOI : https://doi.org/10.1038/s41524-026-02061-6 Focus to learn more DOI(s) linking to related resources Submission history From: Amin Reiners-Sakic [ view email ] [v1] Mon, 16 Feb 2026 10:05:11 UTC (29,947 KB) [v2] Fri, 28 Aug 2026 06:10:50 UTC (4,521 KB) Full-text links: Access Paper: View PDF view license Current browse context: cond-mat.mtrl-sci < prev | next > new | recent | 2026-02 Change to browse by: cond-mat References & Citations SciX Google Scholar Semantic Scholar export BibTeX citation Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer ( What is the Explorer? ) Connected Papers Toggle Connected Papers ( What is Connected Papers? ) Litmaps Toggle Litmaps ( What is Litmaps? ) scite.ai Toggle scite Smart Citations ( What are Smart Citations? ) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv ( What is alphaXiv? ) Links to Code Toggle CatalyzeX Code Finder for Papers ( What is CatalyzeX? ) DagsHub Toggle DagsHub ( What is DagsHub? ) GotitPub Toggle Gotit.pub ( What is GotitPub? ) Huggingface Toggle Hugging Face ( What is Huggingface? ) ScienceCast Toggle ScienceCast ( What is ScienceCast? ) Demos Demos Replicate Toggle Replicate ( What is Replicate? ) Spaces Toggle Hugging Face Spaces ( What is Spaces? ) Spaces Toggle TXYZ.AI ( What is TXYZ.AI? ) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower ( What are Influence Flowers? ) Core recommender toggle CORE Recommender ( What is CORE? ) IArxiv recommender toggle IArxiv Recommender ( What is IArxiv? ) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. 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