کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7967973 | 1514197 | 2014 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Thermodynamic and kinetic properties of intrinsic defects and Mg transmutants in 3C-SiC determined by density functional theory
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی انرژی
انرژی هسته ای و مهندسی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Density functional theory (DFT) is used to calculate the thermodynamic and kinetic properties of transmutant Mg in 3C-SiC due to high-energy neutron irradiation associated with the fusion nuclear environment. The formation and binding energies of intrinsic defects, Mg-related defects, and clusters in 3C-SiC are systematically calculated. The minimum energy paths and activation energies during point defect migration and small cluster evolution are studied using a generalized solid-state nudged elastic band (G-SSNEB) method with DFT energy calculations. Stable defect structures and possible defect migration mechanisms are identified. The evolution of binding energies during Mg2Si formation demonstrates that the formation of Mg2Si needs to overcome a critical nucleus size and nucleation barrier. It is found that C vacancies promote the formation of the Mg2Si nucleus, and formation of which results in a compressive stress field around the nucleus. These data are important inputs in meso- and macro-scale modeling and experiments to understand and predict the impact of Mg on phase stability, microstructure evolution, and performance of SiC and SiC-based materials during long-term neutron exposures.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Nuclear Materials - Volume 448, Issues 1â3, May 2014, Pages 121-128
Journal: Journal of Nuclear Materials - Volume 448, Issues 1â3, May 2014, Pages 121-128
نویسندگان
Shenyang Hu, Wahyu Setyawan, Renee M. Van Ginhoven, Weilin Jiang, Charles H. Jr., Richard J. Kurtz,