{"paper":{"title":"Investigation of cation self-diffusion mechanisms in UO2+-x using molecular dynamics","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.atm-clus","physics.chem-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"A.S. Boyarchenkov, A.Ya. Kupryazhkin, K.A. Nekrasov, S.I. Potashnikov","submitted_at":"2013-05-13T19:34:08Z","abstract_excerpt":"This article is devoted to investigation of cation self-diffusion mechanisms, taking place in UO2, UO2+x, and UO2-x crystals simulated under periodic (PBC) and isolated (IBC) boundary conditions using the method of molecular dynamics in the approximation of rigid ions and pair interactions. It is shown that under PBC the cations diffuse via an exchange mechanism (with the formation of Frenkel defects) with activation energy of 15-22 eV, while under IBC there is competition between the exchange and vacancy (via Schottky defects) diffusion mechanisms, which give the effective activation energy o"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1305.2901","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"}