کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1814088 | 1025644 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural and dynamical properties of iridium surfaces: First principles and molecular dynamics investigations
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The structural and dynamical properties of Ir(1Â 0Â 0) clean surface are investigated in the temperature range 100-1100Â K. We performed molecular dynamics (MD) simulations using the interaction potential energies obtained from the density-functional theory (DFT) and plane-wave pseudopotential (PWPP) method. The obtained contraction of the first interlayer distance, d12 , decreases from â4.94% at 100Â K to â4.84% at 1100Â K. This decrease deviates by 11.8% at 100Â K to 13.6% at 1100Â K, from that at 0Â K (â5.6%). The expansion of the second interlayer distance, d23, however increases from 0.89% at 100Â K to 1% at 1100Â K, causing a deviation that ranges from â11% to 0% from that at 0Â K (1%). The deviation of the calculated surface vibrational frequencies and surface relaxations over the entire range of temperatures (100-1100Â K) is rather modest as a result of small anharmonic effects of the surface.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 403, Issue 17, 1 August 2008, Pages 2748-2753
Journal: Physica B: Condensed Matter - Volume 403, Issue 17, 1 August 2008, Pages 2748-2753
نویسندگان
Hanan Sa'adi, Bothina Hamad,