{"paper":{"title":"First principle study of intrinsic defects in hexagonal tungsten carbide","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"(2) Institute of Plasma Physics, Chinese Academy of Sciences, C. S. Liu (1), G.-N. Luo (2), Hefei 230031, Institute of Solid State Physics, J. H. Xia (1), P. O. Box 1129, P. R. China, P. R. China), Q. F. Fang (1), Qun-Ying Huang (2) ((1) Key Laboratory of Materials Physics, Xiang-Shan Kong (1), Yu-Wei You (1)","submitted_at":"2010-08-17T02:38:50Z","abstract_excerpt":"The characteristics of intrinsic defects are important for the understanding of self-diffusion processes, mechanical strength, brittleness, and plasticity of tungsten carbide, which present in the divertor of fusion reactors. Here, we use first-principles calculations to investigate the stability of point defects and their complexes in WC. Our calculation results confirm that the formation energies of carbon defects are much lower than that of tungsten defects. The outward relaxations around vacancy are found. Both interstitial carbon and interstitial tungsten atom prefer to occupy the carbon "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1008.2807","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"}