{"paper":{"title":"An Efficient Monte Carlo Algorithm for Determining the Minimum Energy Structures of Metallic Grain Boundaries","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Arash Dehghan Banadaki, Mark A. Tschopp, Srikanth Patala","submitted_at":"2018-05-25T20:06:44Z","abstract_excerpt":"Sampling minimum energy grain boundary (GB) structures in the five-dimensional crystallographic phase space can provide much-needed insight into how GB crystallography affects various interfacial properties. However, the complexity and number of parameters involved often limits the extent of this exploration to a small set of interfaces. In this article, we present a fast Monte Carlo scheme for generating zero-Kelvin, low energy GB structures in the five-dimensional crystallographic phase space. The Monte Carlo trial moves include removal and insertion of atoms in the GB region, which create a"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1805.10349","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"}