{"paper":{"title":"First-principles calculation of H vibrational excitations at a dislocation core of Pd","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Dallas R. Trinkle (Department of Materials Science, Engineering, Hadley M. Lawler, University of Illinois, Urbana-Champaign)","submitted_at":"2010-08-06T19:18:08Z","abstract_excerpt":"Palladium is an ideal system for understanding the behavior of hydrogen in metals. In Pd, H is located both in octahedral sites and in dislocation cores, which act as nanoscale H traps and form Cottrell atmospheres. Adjacent to a dislocation core, H experiences the largest possible distortion in alpha-Pd. Ab initio density-functional theory computes the potential energy for a hydrogen in an octahedral site in alpha-Pd and in a trap site at the core of a partial of an edge dislocation. The Pd partial dislocation core changes the environment for H, distorting the H-Pd bonding which changes the l"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1008.1256","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"}