{"paper":{"title":"Metashooting: A Novel Tool for Free Energy Reconstruction from Polymorphic Phase Transition Mechanisms","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"cond-mat.stat-mech","authors_text":"Salah Eddine Boulfelfel, Samuel Alexander Jobbins, Stefano Leoni","submitted_at":"2018-04-23T17:15:00Z","abstract_excerpt":"We introduce a novel scheme for the mechanistic investigation of solid-solid phase transitions, which we dub \\textit{metashooting}. Combining transition path sampling molecular dynamics and metadynamics, this scheme allows for both a complete mechanistic analysis and a detailed mapping of the free energy surface. This is illustrated by performing \\textit{metashooting} calculations on the pressure-induced B4/B3 $\\rightarrow$ B1 phase transition in ZnO. The resulting free energy map helps to clarify the role of intermediate configurations along this activated process and the competition between "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1804.08576","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"}