کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1811010 | 1025577 | 2012 | 6 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: First principles study of pressure induced structural phase transition in hydrogen storage material—MgH2 First principles study of pressure induced structural phase transition in hydrogen storage material—MgH2](/preview/png/1811010.png)
First principles calculation were performed using Vienna ab-initio simulation package within the frame work of density functional theory (DFT) to understand the electronic properties of magnesium hydride. At normal pressure, the most stable structure of MgH2 is rutile type with a wide band gap of 3.52 eV, which agrees well with the available data. A pressure induced semi-conductor to metallic transition at a pressure of 92.54 GPa is predicted. Our results indicate a sequence of pressure induced structural phase transition in MgH2. The obtained sequence of phase transition was α→γ→β→δ→ε at a pressure of 0.37 GPa, 3.89 GPa,7.23 GPa and 11.26 GPa, respectively. Thus our results indicate that MgH2 is one of the best hydrogen storage material and the maximum storage capacity achieved was 7.7%.
Journal: Physica B: Condensed Matter - Volume 407, Issue 1, 1 January 2012, Pages 54–59