{"paper":{"title":"$\\textit{Ab initio}$ study of phosphorus anodes for lithium and sodium-ion batteries","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Andrew J. Morris, Chris J. Pickard, Kent J. Griffith, Martin Mayo","submitted_at":"2015-10-12T12:11:54Z","abstract_excerpt":"Phosphorus has received recent attention in the context of high-capacity and high-rate anodes for lithium and sodium-ion batteries. Here, we present a first principles structure prediction study combined with NMR calculations which gives us insights into its lithiation/sodiation process. We report a variety of new phases phases found by AIRSS and the atomic species swapping methods. Of particular interest, a stable Na$_5$P$_4$-C2/m structure and locally stable structures found less than 10 meV/f.u. from the convex hull, such as Li$_4$P$_3$-P2$_1$2$_1$2$_1$, NaP$_5$-Pnma and Na$_4$P$_3$-Cmcm. T"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1510.03248","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"}