کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7719098 | 1497492 | 2014 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Pressure-induced phase transitions in LiBH4: Density functional theory calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Pressure-induced phase transitions in LiBH4: Density functional theory calculations Pressure-induced phase transitions in LiBH4: Density functional theory calculations](/preview/png/7719098.png)
چکیده انگلیسی
Using pseudopotential density functional theoretical methods, we systematically study the phase stability, structural properties and high-pressure behaviors of LiBH4. The total-energy calculations show that the orthorhombic structure with Pnma symmetry found by experiments [J. Alloys Compd. 346, 200 (2002)] is more stable than the other proposed structures at 0Â K and 0Â GPa. The calculated Pnma structural parameters agree well with experimental results. With the pressure extracted directly from first-principles calculations, we predict that the Pnma to Pnma* [Phys. Rev. Lett. 104, 215501 (2010)] and the Pnma* to P-421c structural phase transitions occur at 2.0 and 11.6Â GPa respectively, accompanied with volume contractions of 1.02% and 2.78%. It may reduce the volume requirement of hydrogen storage. We find that the Vinet EOS fitting can introduce some errors in predicting structural phase transitions of LiBH4. A detailed study of the electronic structures reveals the bonding characteristics between B and H and between Li and H as well as the nonmetallic features of Pnma, Pnma* and P-421c structures.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 39, Issue 17, 5 June 2014, Pages 9330-9338
Journal: International Journal of Hydrogen Energy - Volume 39, Issue 17, 5 June 2014, Pages 9330-9338
نویسندگان
Shina Li, Xin Ju, Chubin Wan,