کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
11026664 | 1666364 | 2019 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Development of a pair potential for Ta-He system
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موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Development of a pair potential for Ta-He system Development of a pair potential for Ta-He system](/preview/png/11026664.png)
چکیده انگلیسی
Pair potential for Ta-He system was developed by fitting to the results obtained from DFT calculations. The developed pair potential for Ta-He could reproduce the formation energies of single He defects well, which has solved the problems facing the previous Wilson's potential. Besides, the binding energies of an additional interstitial He to HenV and Hen clusters and the migration energies of tetrahedral interstitial He atom and HeV2 cluster were investigated and found good agreement with DFT results. The newly developed Ta-He potential can be further applied for radiation studies of He atoms in Ta matrix with large-scale computer simulation. Figure: Pair potential curve of Ta-He interaction.44
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 156, January 2019, Pages 268-272
Journal: Computational Materials Science - Volume 156, January 2019, Pages 268-272
نویسندگان
Xianbao Duan, Feng Xie, Xu Guo, Zhitian Liu, Jiaqiang Yang, Xiao Liu, Bin Shan,