کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1591239 | 1515568 | 2016 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Pressure effects on hydrogen atoms near the metal plane in the HCP phase of rare-earth metal trihydrides
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Rare-earth metal trihydrides, REH3 (RE=Sc, Y, La), in the hcp phase were investigated under high pressure by the ab initio method. We concentrated on the behavior of hydrogen atoms which is affected by pressure. Two-thirds of the hydrogen atoms near the metal plane (Hm) were found to displace away from the metal plane as pressure increases. The trajectory of these squeezed hydrogen atoms is from a site near the metal plane, and moves past the plane of the tetragonal sites, and heads toward the nearest octahedral site. However, the rate of displacement depends on the local environment. LaH3 exhibits the least impediment on the Hm displacement while YH3 and ScH3 exhibit stronger impediment. Furthermore, our calculated Raman and IR active modes are in general agreement with the experimental data. The displacement of Hm can be used to explain the behavior of the Ov peak in Raman spectra, where it exists at low pressure and disappears at higher pressure in YH3 and ScH3.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volumes 231â232, April 2016, Pages 48-52
Journal: Solid State Communications - Volumes 231â232, April 2016, Pages 48-52
نویسندگان
N. Tunghathaithip, T. Pakornchote, N. Phaisangittisakul, T. Bovornratanaraks, U. Pinsook,