{"paper":{"title":"First Principles Phase Diagram Calculations for the Octahedral-Interstitial System $HfO_{X}$, $0 \\leq X \\leq 1/2$","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","submitted_at":"2011-07-21T17:18:04Z","abstract_excerpt":"First principles based phase diagram calculations were performed for the hexagonal closest packed octahedral-interstitial solid solution system $\\alpha HfO_{X} ($\\alpha Hf[ ]_{1-X}O_{X}$; [ ]=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 diagram 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$\\approx 220K$. At X$\\approx 1/3 ($Hf_{3}O$) and X$\\approx 1/2 ($Hf_{2}O$), order-parameter vs temperature plots predic"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1107.4318","kind":"arxiv","version":2},"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"}