{"paper":{"title":"Formation and migration of native defects in NaAlH$_4$","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Amra Peles, Anderson Janotti, Chris G. Van de Walle, Gareth B. Wilson-Short, Khang Hoang","submitted_at":"2009-11-14T22:55:22Z","abstract_excerpt":"We present a first-principles study of native defects in NaAlH$_4$. Our analysis indicates that the structure and energetics of these defects can be interpreted in terms of elementary building blocks, which include $V_{\\rm{AlH_4}}^+$, $V_{\\rm{Na}}^-$, $V_{\\rm{H}}^+$, H$_i^-$, and (H$_2$)$_i$. We also calculate migration barriers for several key defects, in order to compare enthalpies of diffusion to experimentally measured activation energies of desorption. From this, we estimate activation energies for diffusion of defects and defect pairs. We suggest that $V_{\\rm{AlH_4}}^+$ and H$_i^-$, or $"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"0911.2813","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"}