[{"month":"06","oa_version":"Published Version","has_accepted_license":"1","publication":"Physical Chemistry Chemical Physics","language":[{"iso":"eng"}],"oa":1,"publication_identifier":{"eissn":["1463-9084"],"issn":["1463-9076"]},"type":"journal_article","date_published":"2020-06-14T00:00:00Z","tmp":{"name":"Creative Commons Attribution 3.0 Unported (CC BY 3.0)","image":"/images/cc_by.png","short":"CC BY (3.0)","legal_code_url":"https://creativecommons.org/licenses/by/3.0/legalcode"},"status":"public","user_id":"6785fbc1-c503-11eb-8a32-93094b40e1cf","file":[{"file_id":"9667","creator":"asandaue","access_level":"open_access","success":1,"relation":"main_file","date_updated":"2021-07-15T12:43:51Z","content_type":"application/pdf","file_name":"202_PhysicalChemistryChemicalPhysics_Reinhardt.pdf","date_created":"2021-07-15T12:43:51Z","file_size":3151206,"checksum":"0a6872972b1b2e60f9095d39b01753fa"}],"intvolume":"        22","title":"Predicting the phase diagram of titanium dioxide with random search and pattern recognition","article_processing_charge":"No","date_created":"2021-07-15T12:37:27Z","publication_status":"published","issue":"22","author":[{"last_name":"Reinhardt","first_name":"Aleks","full_name":"Reinhardt, Aleks"},{"last_name":"Pickard","first_name":"Chris J.","full_name":"Pickard, Chris J."},{"id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","last_name":"Cheng","first_name":"Bingqing","full_name":"Cheng, Bingqing","orcid":"0000-0002-3584-9632"}],"scopus_import":"1","license":"https://creativecommons.org/licenses/by/3.0/","pmid":1,"_id":"9666","article_type":"original","publisher":"Royal Society of Chemistry","file_date_updated":"2021-07-15T12:43:51Z","quality_controlled":"1","page":"12697-12705","abstract":[{"lang":"eng","text":"Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry. Such predictions are challenging because they first require searching for potential energy minima and then performing arduous free-energy calculations to account for entropic effects at finite temperatures. Here, we develop a framework that facilitates such predictions by exploiting all the information obtained from random searches of crystal structures. This framework combines automated clustering, classification and visualisation of crystal structures with machine-learning estimation of their enthalpy and entropy. We demonstrate the framework on the technologically important system of TiO2, which has many polymorphs, without relying on prior knowledge of known phases. We find a number of new phases and predict the phase diagram and metastabilities of crystal polymorphs at 1600 K, benchmarking the results against full free-energy calculations."}],"day":"14","doi":"10.1039/d0cp02513e","arxiv":1,"external_id":{"arxiv":["1909.08934"],"pmid":["32459228"]},"citation":{"apa":"Reinhardt, A., Pickard, C. J., &#38; Cheng, B. (2020). Predicting the phase diagram of titanium dioxide with random search and pattern recognition. <i>Physical Chemistry Chemical Physics</i>. Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/d0cp02513e\">https://doi.org/10.1039/d0cp02513e</a>","ama":"Reinhardt A, Pickard CJ, Cheng B. Predicting the phase diagram of titanium dioxide with random search and pattern recognition. <i>Physical Chemistry Chemical Physics</i>. 2020;22(22):12697-12705. doi:<a href=\"https://doi.org/10.1039/d0cp02513e\">10.1039/d0cp02513e</a>","chicago":"Reinhardt, Aleks, Chris J. Pickard, and Bingqing Cheng. “Predicting the Phase Diagram of Titanium Dioxide with Random Search and Pattern Recognition.” <i>Physical Chemistry Chemical Physics</i>. Royal Society of Chemistry, 2020. <a href=\"https://doi.org/10.1039/d0cp02513e\">https://doi.org/10.1039/d0cp02513e</a>.","ieee":"A. Reinhardt, C. J. Pickard, and B. Cheng, “Predicting the phase diagram of titanium dioxide with random search and pattern recognition,” <i>Physical Chemistry Chemical Physics</i>, vol. 22, no. 22. Royal Society of Chemistry, pp. 12697–12705, 2020.","short":"A. Reinhardt, C.J. Pickard, B. Cheng, Physical Chemistry Chemical Physics 22 (2020) 12697–12705.","mla":"Reinhardt, Aleks, et al. “Predicting the Phase Diagram of Titanium Dioxide with Random Search and Pattern Recognition.” <i>Physical Chemistry Chemical Physics</i>, vol. 22, no. 22, Royal Society of Chemistry, 2020, pp. 12697–705, doi:<a href=\"https://doi.org/10.1039/d0cp02513e\">10.1039/d0cp02513e</a>.","ista":"Reinhardt A, Pickard CJ, Cheng B. 2020. Predicting the phase diagram of titanium dioxide with random search and pattern recognition. Physical Chemistry Chemical Physics. 22(22), 12697–12705."},"year":"2020","date_updated":"2023-02-23T14:04:16Z","ddc":["530"],"extern":"1","volume":22},{"date_updated":"2021-08-09T12:36:47Z","year":"2018","citation":{"ieee":"B. Cheng, C. Dellago, and M. Ceriotti, “Theoretical prediction of the homogeneous ice nucleation rate: Disentangling thermodynamics and kinetics,” <i>Physical Chemistry Chemical Physics</i>, vol. 20, no. 45. Royal Society of Chemistry, pp. 28732–28740, 2018.","chicago":"Cheng, Bingqing, Christoph Dellago, and Michele Ceriotti. “Theoretical Prediction of the Homogeneous Ice Nucleation Rate: Disentangling Thermodynamics and Kinetics.” <i>Physical Chemistry Chemical Physics</i>. Royal Society of Chemistry, 2018. <a href=\"https://doi.org/10.1039/c8cp04561e\">https://doi.org/10.1039/c8cp04561e</a>.","apa":"Cheng, B., Dellago, C., &#38; Ceriotti, M. (2018). Theoretical prediction of the homogeneous ice nucleation rate: Disentangling thermodynamics and kinetics. <i>Physical Chemistry Chemical Physics</i>. Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/c8cp04561e\">https://doi.org/10.1039/c8cp04561e</a>","ama":"Cheng B, Dellago C, Ceriotti M. Theoretical prediction of the homogeneous ice nucleation rate: Disentangling thermodynamics and kinetics. <i>Physical Chemistry Chemical Physics</i>. 2018;20(45):28732-28740. doi:<a href=\"https://doi.org/10.1039/c8cp04561e\">10.1039/c8cp04561e</a>","ista":"Cheng B, Dellago C, Ceriotti M. 2018. Theoretical prediction of the homogeneous ice nucleation rate: Disentangling thermodynamics and kinetics. Physical Chemistry Chemical Physics. 20(45), 28732–28740.","mla":"Cheng, Bingqing, et al. “Theoretical Prediction of the Homogeneous Ice Nucleation Rate: Disentangling Thermodynamics and Kinetics.” <i>Physical Chemistry Chemical Physics</i>, vol. 20, no. 45, Royal Society of Chemistry, 2018, pp. 28732–40, doi:<a href=\"https://doi.org/10.1039/c8cp04561e\">10.1039/c8cp04561e</a>.","short":"B. Cheng, C. Dellago, M. Ceriotti, Physical Chemistry Chemical Physics 20 (2018) 28732–28740."},"external_id":{"arxiv":["1807.05551"],"pmid":["30412211"]},"doi":"10.1039/c8cp04561e","arxiv":1,"day":"07","abstract":[{"text":"Estimating the homogeneous ice nucleation rate from undercooled liquid water is crucial for understanding many important physical phenomena and technological applications, and challenging for both experiments and theory. From a theoretical point of view, difficulties arise due to the long time scales required, as well as the numerous nucleation pathways involved to form ice nuclei with different stacking disorders. We computed the homogeneous ice nucleation rate at a physically relevant undercooling for a single-site water model, taking into account the diffuse nature of ice–water interfaces, stacking disorders in ice nuclei, and the addition rate of particles to the critical nucleus. We disentangled and investigated the relative importance of all the terms, including interfacial free energy, entropic contributions and the kinetic prefactor, that contribute to the overall nucleation rate. Breaking down the problem into pieces not only provides physical insights into ice nucleation, but also sheds light on the long-standing discrepancy between different theoretical predictions, as well as between theoretical and experimental determinations of the nucleation rate. Moreover, we pinpoint the main shortcomings and suggest strategies to systematically improve the existing simulation methods.","lang":"eng"}],"volume":20,"extern":"1","_id":"9668","pmid":1,"scopus_import":"1","author":[{"full_name":"Cheng, Bingqing","orcid":"0000-0002-3584-9632","last_name":"Cheng","first_name":"Bingqing","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9"},{"last_name":"Dellago","first_name":"Christoph","full_name":"Dellago, Christoph"},{"full_name":"Ceriotti, Michele","last_name":"Ceriotti","first_name":"Michele"}],"issue":"45","publication_status":"published","article_processing_charge":"No","date_created":"2021-07-15T12:51:44Z","title":"Theoretical prediction of the homogeneous ice nucleation rate: Disentangling thermodynamics and kinetics","intvolume":"        20","page":"28732-28740","quality_controlled":"1","publisher":"Royal Society of Chemistry","article_type":"original","date_published":"2018-12-07T00:00:00Z","type":"journal_article","publication_identifier":{"issn":["1463-9076"],"eissn":["1463-9084"]},"oa":1,"main_file_link":[{"url":"https://arxiv.org/abs/1807.05551","open_access":"1"}],"user_id":"6785fbc1-c503-11eb-8a32-93094b40e1cf","status":"public","publication":"Physical Chemistry Chemical Physics","oa_version":"Preprint","month":"12","language":[{"iso":"eng"}]}]