{"paper":{"title":"Revealing interstitial energetics in Ti-23Nb-0.7Ta-2Zr gum metal base alloy via universal machine learning interatomic potentials","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Jan Drahokoupil, Miroslav Lebeda, Petr Vl\\v{c}\\'ak, Veronika Maz\\'a\\v{c}ov\\'a","submitted_at":"2025-12-05T09:48:51Z","abstract_excerpt":"Understanding the behavior of light interstitial elements in multicomponent alloys remains challenging due to the complexity of local chemical environments and the high computational cost of first-principles calculations. Here we demonstrate that three universal machine-learning interatomic potentials (uMLIPs) - MACE-MATPES-PBE-0, Orb-v3, and SevenNet-0 can efficiently map the energetics of C, N, O, and H interstitials in a Ti-23Nb-0.7Ta-2Zr (at.%) gum metal base alloy while being several orders of magnitude faster than density functional theory (DFT). All uMLIPs predict broad energy distribut"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2512.05568","kind":"arxiv","version":3},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2512.05568/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}