کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5362591 | 1503686 | 2013 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Size dependence and phase transition during melting of fcc-Fe nanoparticles: A molecular dynamics simulation
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Size dependence and phase transition during melting of fcc-Fe nanoparticles: A molecular dynamics simulation Size dependence and phase transition during melting of fcc-Fe nanoparticles: A molecular dynamics simulation](/preview/png/5362591.png)
چکیده انگلیسی
Continuous melting and cooling of isolated fcc-Fe nanoparticles with 59-9577 atoms are studied by Molecular Dynamics (MD) simulation with Sutton-Chen potential. An energy minimization process was employed to obtain the stable solid structure for simulation of melting. The energy-minimized nanoparticles show lower potential energy and radius compared with the counterparts without energy minimizing. The size dependence of melting point shows perfect linear variation with Nâ1/3 for particles above a limit of 113 atoms. The bulk melting temperature of 1833.3Â K, which is close to the experimental data (1811Â K for bcc and 1800.8Â K for fcc), has been predicted by a linear relationship. Two different inner structures, including five-fold twinning and lamellar structures, have been found to be the initial stable configurations prior to melting, and both surface premelting and internal defects were verified as the origins for melting behavior.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 277, 15 July 2013, Pages 7-14
Journal: Applied Surface Science - Volume 277, 15 July 2013, Pages 7-14
نویسندگان
Tong Shen, Wenjian Meng, Yongquan Wu, Xionggang Lu,