{"paper":{"title":"First-Principles Investigation of Perfect and Diffuse Anti-Phase Boundaries in HCP-Based Ti-Al Alloys","license":"","headline":"","cross_cats":[],"primary_cat":"cond-mat.stat-mech","authors_text":"A. Van de Walle, M. Asta","submitted_at":"2003-01-13T19:15:03Z","abstract_excerpt":"First-principles thermodynamic models based on the cluster expansion formalism, monte-carlo simulations and quantum-mechanical total energy calculations are employed to compute short-range-order parameters and diffuse-antiphase-boundary energies in hcp-based $\\alpha$-Ti-Al alloys. Our calculations unambiguously reveal a substantial amount of SRO is present in $\\alpha$-Ti-6 Al and that, at typical processing temperatures concentrations, the DAPB energies associated with a single dislocation slip can reach 25 mJ/m$^{2}$. We find very little anisotropy between the energies of DAPBs lying in the b"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"cond-mat/0301199","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":""},"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"}