{"paper":{"title":"Unusual negative formation enthalpies and atomic ordering in isovalent alloys of transition metal dichalcogenide monolayers","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Boris I. Yakobson, Ji-Hui Yang","submitted_at":"2017-10-13T20:02:14Z","abstract_excerpt":"Common substitutional isovalent semiconductor alloys usually form disordered metastable phases with positive excess formation enthalpies ({\\Delta}H). In contrast, monolayer alloys of transition metal dichalcogenides (TMDs) MX2 (M = Mo, W; X = S, Se) always have negative {\\Delta}H, suggesting atomic ordering, which is, however, not yet experimentally observed. Using first-principles calculations, we find that the negative {\\Delta}H of cation-mixed TMD alloys results from the charge transfer from weak Mo-X to nearest strong W-X bonds and the negative {\\Delta}H of anion-mixed TMD alloys comes fro"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1710.05064","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"}