{"type":"journal_article","has_accepted_license":"1","volume":84,"date_created":"2018-08-27T13:17:45Z","status":"public","_id":"4150","citation":{"apa":"Zirkelbach, F., Stritzker, B., Nordlund, K., Lindner, J., Schmidt, W. G., &#38; Rauls, E. (2011). Combinedab initioand classical potential simulation study on silicon carbide precipitation in silicon. <i>Physical Review B</i>, <i>84</i>(6). <a href=\"https://doi.org/10.1103/physrevb.84.064126\">https://doi.org/10.1103/physrevb.84.064126</a>","chicago":"Zirkelbach, F., B. Stritzker, K. Nordlund, Jörg Lindner, W. G. Schmidt, and E. Rauls. “Combinedab Initioand Classical Potential Simulation Study on Silicon Carbide Precipitation in Silicon.” <i>Physical Review B</i> 84, no. 6 (2011). <a href=\"https://doi.org/10.1103/physrevb.84.064126\">https://doi.org/10.1103/physrevb.84.064126</a>.","short":"F. Zirkelbach, B. Stritzker, K. Nordlund, J. Lindner, W.G. Schmidt, E. Rauls, Physical Review B 84 (2011).","bibtex":"@article{Zirkelbach_Stritzker_Nordlund_Lindner_Schmidt_Rauls_2011, title={Combinedab initioand classical potential simulation study on silicon carbide precipitation in silicon}, volume={84}, DOI={<a href=\"https://doi.org/10.1103/physrevb.84.064126\">10.1103/physrevb.84.064126</a>}, number={6064126}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Zirkelbach, F. and Stritzker, B. and Nordlund, K. and Lindner, Jörg and Schmidt, W. G. and Rauls, E.}, year={2011} }","ieee":"F. Zirkelbach, B. Stritzker, K. Nordlund, J. Lindner, W. G. Schmidt, and E. Rauls, “Combinedab initioand classical potential simulation study on silicon carbide precipitation in silicon,” <i>Physical Review B</i>, vol. 84, no. 6, 2011.","ama":"Zirkelbach F, Stritzker B, Nordlund K, Lindner J, Schmidt WG, Rauls E. Combinedab initioand classical potential simulation study on silicon carbide precipitation in silicon. <i>Physical Review B</i>. 2011;84(6). doi:<a href=\"https://doi.org/10.1103/physrevb.84.064126\">10.1103/physrevb.84.064126</a>","mla":"Zirkelbach, F., et al. “Combinedab Initioand Classical Potential Simulation Study on Silicon Carbide Precipitation in Silicon.” <i>Physical Review B</i>, vol. 84, no. 6, 064126, American Physical Society (APS), 2011, doi:<a href=\"https://doi.org/10.1103/physrevb.84.064126\">10.1103/physrevb.84.064126</a>."},"article_number":"064126","title":"Combinedab initioand classical potential simulation study on silicon carbide precipitation in silicon","article_type":"original","publication_identifier":{"issn":["1098-0121","1550-235X"]},"year":"2011","publisher":"American Physical Society (APS)","publication_status":"published","doi":"10.1103/physrevb.84.064126","department":[{"_id":"15"},{"_id":"286"}],"file":[{"success":1,"date_updated":"2018-08-27T13:18:53Z","creator":"hclaudia","access_level":"closed","file_size":1541698,"relation":"main_file","content_type":"application/pdf","file_name":"Combined ab initio and classical potential simulation study on silicon carbide precipitation in silicon.pdf","file_id":"4151","date_created":"2018-08-27T13:18:53Z"}],"intvolume":"        84","file_date_updated":"2018-08-27T13:18:53Z","author":[{"full_name":"Zirkelbach, F.","last_name":"Zirkelbach","first_name":"F."},{"last_name":"Stritzker","full_name":"Stritzker, B.","first_name":"B."},{"first_name":"K.","full_name":"Nordlund, K.","last_name":"Nordlund"},{"first_name":"Jörg","full_name":"Lindner, Jörg","id":"20797","last_name":"Lindner"},{"last_name":"Schmidt","full_name":"Schmidt, W. G.","first_name":"W. G."},{"first_name":"E.","full_name":"Rauls, E.","last_name":"Rauls"}],"language":[{"iso":"eng"}],"user_id":"55706","date_updated":"2022-01-06T07:00:26Z","ddc":["530"],"abstract":[{"text":"Atomistic simulations on the silicon carbide precipitation in bulk silicon employing both, classical potential and\r\nfirst-principlesmethods are presented. The calculations aim at a comprehensive,microscopic understanding of the\r\nprecipitation mechanism in the context of controversial discussions in the literature. For the quantum-mechanical\r\ntreatment, basic processes assumed in the precipitation process are calculated in feasible systems of small\r\nsize. The migration mechanism of a carbon \u0002100\u0003 interstitial and silicon \u000211 0\u0003 self-interstitial in otherwise\r\ndefect-free silicon are investigated using density functional theory calculations. The influence of a nearby\r\nvacancy, another carbon interstitial and a substitutional defect as well as a silicon self-interstitial has been\r\ninvestigated systematically. Interactions of various combinations of defects have been characterized including a\r\ncouple of selected migration pathways within these configurations. Most of the investigated pairs of defects tend\r\nto agglomerate allowing for a reduction in strain. The formation of structures involving strong carbon–carbon\r\nbonds turns out to be very unlikely. In contrast, substitutional carbon occurs in all probability. A long range\r\ncapture radius has been observed for pairs of interstitial carbon as well as interstitial carbon and vacancies. A\r\nrather small capture radius is predicted for substitutional carbon and silicon self-interstitials. Initial assumptions\r\nregarding the precipitation mechanism of silicon carbide in bulk silicon are established and conformability to\r\nexperimental findings is discussed. Furthermore, results of the accurate first-principles calculations on defects\r\nand carbon diffusion in silicon are compared to results of classical potential simulations revealing significant\r\nlimitations of the latter method. An approach to work around this problem is proposed. Finally, results of the\r\nclassical potential molecular dynamics simulations of large systems are examined, which reinforce previous\r\nassumptions and give further insight into basic processes involved in the silicon carbide transition.","lang":"eng"}],"issue":"6","publication":"Physical Review B"}