کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5424018 1395811 2009 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Computer simulations of the effect of atomic structure and coordination on the stabilities and melting behaviour of copper surfaces and nano-particles
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Computer simulations of the effect of atomic structure and coordination on the stabilities and melting behaviour of copper surfaces and nano-particles
چکیده انگلیسی
We have studied the structures and stabilities of copper nano-particles and the melting properties of copper surfaces using interatomic potential-based molecular dynamics simulations, where the (1 1 1) surface has been shown to be the most stable in terms of surface energy and melting behaviour. Low energy shapes of nano-particles are influenced by the surfaces present and therefore have a higher proportion of (1 1 1) surface. The effect of surface structure on stability becomes less marked as the size of the nano-particle is increased. Melting is observed to occur below the bulk melting temperature in all the surfaces investigated, at increasingly lower temperatures from the (1 1 1), (1 0 0), (1 1 0) down to the (2 1 0) surface, confirming their order of decreasing stability. The melting processes of defective close-packed copper surfaces were also simulated. Steps, kinks, and facets were all shown to accelerate the melting of the surfaces. The melting is shown to initiate at the site of the defect and the results demonstrate that it is the low-coordinated atoms, at the step edge or kink, that are more mobile at lower temperatures. These features facilitate surface melting even further below the melting temperature than was observed for the perfect surfaces. Furthermore, facets of (1 0 0) surface were shown to be unstable even at moderate temperatures on the close-packed surface.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 603, Issue 3, 1 February 2009, Pages 445-454
نویسندگان
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