کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1639832 1517059 2006 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles study on structural stability of 3d transition metal alloying magnesium hydride
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
First-principles study on structural stability of 3d transition metal alloying magnesium hydride
چکیده انگلیسی

A first-principles plane-wave pseudopotential method based on the density functional theory was used to investigate the energy and electronic structure of magnesium hydride (MgH2A) alloyed by 3d transition metal elements. Through calculations of the negative heat formation of magnesium hydride alloyed by X (X denotes 3d transition metal) element, it is found that when a little X (not including Sc) dissolves into magnesium hydride, the structural stability of alloying systems decreases, which indicates that the dehydrogenation properties of MgH2 can be improved. After comparing the densities of states(DOS) and the charge distribution of MgH2 with or without X alloying, it is found that the improvement for the dehydrogenation properties of MgH2 alloyed by X attributes to the fact that the weakened bonding between magnesium and hydrogen is caused by the stronger interactions between X (not including Cu) and hydrogen. The calculation results of the improvement for the dehydrogenation properties of MgH2-X (X=Ti, V, Mn, Fe, Co, Ni, Cu) systems are in agreement with the experimental results. Hence, the dehydrogenation properties of MgH2 are expected to be improved by addition of Cr, Zn alloying elements.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Transactions of Nonferrous Metals Society of China - Volume 16, Issue 1, February 2006, Pages 23-32