{"paper":{"title":"Accelerating CALPHAD-based Phase Diagram Predictions in Complex Alloys Using Universal Machine Learning Potentials: Opportunities and Challenges","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["cs.LG"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Do\\u{g}uhan Sar{\\i}t\\\"urk, Raymundo Arr\\'oyave, Siya Zhu","submitted_at":"2024-11-22T21:24:13Z","abstract_excerpt":"Accurate phase diagram prediction is crucial for understanding alloy thermodynamics and advancing materials design. While traditional CALPHAD methods are robust, they are resource-intensive and limited by experimentally assessed data. This work explores the use of machine learning interatomic potentials (MLIPs) such as M3GNet, CHGNet, MACE, SevenNet, and ORB to significantly accelerate phase diagram calculations by using the Alloy Theoretic Automated Toolkit (ATAT) to map calculations of the energies and free energies of atomistic systems to CALPHAD-compatible thermodynamic descriptions. Using"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2411.15351","kind":"arxiv","version":1},"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/2411.15351/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"}