{"paper":{"title":"First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrO$_{X}$, $0 \\leq X \\leq 1/2$","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Axel van de Walle, Benjamin P. Burton, Harold T. Stokes","submitted_at":"2011-07-21T15:47:40Z","abstract_excerpt":"First principles based phase diagram calculations were performed for the octahedral-interstitial solid solution system \\alpha ZrOX (\\alpha Zr[ ]_(1-X)OX; [ ]=Vacancy; 0 \\leq X \\leq 1/2). The cluster expansion method was used to do a ground state analysis, and to calculate the phase diagram. The predicted\ndiagram has four ordered ground-states in the range 0 \\leq X \\leq 1/2, but one of these, at X=5/12, is predicted to disproportionate at T \\approx 20K, well below the experimentally investigated range T \\approx 420K. Thus, at T \\succeq 420K, the first-principles based calculation predicts three"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1107.4300","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"}