{"publication_status":"published","issue":"4","_id":"9658","article_processing_charge":"No","language":[{"iso":"eng"}],"article_type":"original","abstract":[{"text":"Macroscopic models of nucleation provide powerful tools for understanding activated phase transition processes. These models do not provide atomistic insights and can thus sometimes lack material-specific descriptions. Here, we provide a comprehensive framework for constructing a continuum picture from an atomistic simulation of homogeneous nucleation. We use this framework to determine the equilibrium shape of the solid nucleus that forms inside bulk liquid for a Lennard-Jones potential. From this shape, we then extract the anisotropy of the solid-liquid interfacial free energy, by performing a reverse Wulff construction in the space of spherical harmonic expansions. We find that the shape of the nucleus is nearly spherical and that its anisotropy can be perfectly described using classical models.","lang":"eng"}],"author":[{"first_name":"Bingqing","full_name":"Cheng, Bingqing","last_name":"Cheng","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","orcid":"0000-0002-3584-9632"},{"last_name":"Ceriotti","full_name":"Ceriotti, Michele","first_name":"Michele"},{"full_name":"Tribello, Gareth A.","first_name":"Gareth A.","last_name":"Tribello"}],"external_id":{"pmid":["32007057"],"arxiv":["1910.13481"]},"date_published":"2020-01-31T00:00:00Z","pmid":1,"day":"31","status":"public","publisher":"AIP Publishing","year":"2020","citation":{"mla":"Cheng, Bingqing, et al. “Classical Nucleation Theory Predicts the Shape of the Nucleus in Homogeneous Solidification.” <i>The Journal of Chemical Physics</i>, vol. 152, no. 4, 044103, AIP Publishing, 2020, doi:<a href=\"https://doi.org/10.1063/1.5134461\">10.1063/1.5134461</a>.","ama":"Cheng B, Ceriotti M, Tribello GA. Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification. <i>The Journal of Chemical Physics</i>. 2020;152(4). doi:<a href=\"https://doi.org/10.1063/1.5134461\">10.1063/1.5134461</a>","ista":"Cheng B, Ceriotti M, Tribello GA. 2020. Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification. The Journal of Chemical Physics. 152(4), 044103.","chicago":"Cheng, Bingqing, Michele Ceriotti, and Gareth A. Tribello. “Classical Nucleation Theory Predicts the Shape of the Nucleus in Homogeneous Solidification.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2020. <a href=\"https://doi.org/10.1063/1.5134461\">https://doi.org/10.1063/1.5134461</a>.","ieee":"B. Cheng, M. Ceriotti, and G. A. Tribello, “Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification,” <i>The Journal of Chemical Physics</i>, vol. 152, no. 4. AIP Publishing, 2020.","apa":"Cheng, B., Ceriotti, M., &#38; Tribello, G. A. (2020). Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/1.5134461\">https://doi.org/10.1063/1.5134461</a>","short":"B. Cheng, M. Ceriotti, G.A. Tribello, The Journal of Chemical Physics 152 (2020)."},"type":"journal_article","doi":"10.1063/1.5134461","scopus_import":"1","oa_version":"Submitted Version","title":"Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification","intvolume":"       152","oa":1,"publication":"The Journal of Chemical Physics","month":"01","quality_controlled":"1","extern":"1","date_updated":"2023-02-23T14:03:55Z","date_created":"2021-07-15T07:22:24Z","main_file_link":[{"open_access":"1","url":"https://pure.qub.ac.uk/en/publications/classical-nucleation-theory-predicts-the-shape-of-the-nucleus-in-homogeneous-solidification(56af848b-eee8-4e9b-93cf-667373e4a49b).html"}],"publication_identifier":{"eissn":["1089-7690"],"issn":["0021-9606"]},"user_id":"6785fbc1-c503-11eb-8a32-93094b40e1cf","article_number":"044103","volume":152}