کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1445971 1509614 2014 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structures and stabilities of small carbon interstitial clusters in cubic silicon carbide
ترجمه فارسی عنوان
سازه ها و پایداری خوشه های کربن کوچک کربن در کاربید سیلیکون مکعبی
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
چکیده انگلیسی

Knowledge of the configurations and stabilities of defect clusters in SiC is important for understanding radiation damage in this material, which is relevant to its nuclear and electronic applications. Such information is, however, often difficult to obtain experimentally. In this study, we perform Monte Carlo basin-hopping simulations with both empirical potential and density functional theory (DFT) calculations to search for the ground state (GS) configurations of small carbon interstitial clusters and carbon–antisite-based defects in cubic SiC (3C–SiC). Educated guesses of possible GS configurations have also been made. Our new approach can successfully identify many hitherto unknown GSs and energetically highly competitive metastable structures. For carbon penta- and hexa-interstitials, the GS structures predicted by DFT and empirical potential differ, and the plausible origin of this discrepancy is discussed from the chemical bonding point of view. Surprisingly, the GS structures of large carbon interstitial clusters in SiC are disjointed and composed of di- and tri-interstitial clusters as fundamental building blocks. Based on the present results, a possible mechanism for the carbon tri-interstitial defect to grow into the extended {1 1 1} planar interstitial defects observed in neutron-irradiated 3C–SiC is proposed. Furthermore, we show that C interstitial clusters can get trapped at a carbon antisite and form very stable complexes in SiC.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Materialia - Volume 62, January 2014, Pages 162–172
نویسندگان
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