کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5453816 | 1514150 | 2017 | 27 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural, electronic, elastic and thermodynamic properties of Li2ZrO3: A comprehensive study using DFT formalism
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی انرژی
انرژی هسته ای و مهندسی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Lithium zirconate is considered to be potential tritium breeder material for fusion reactors. Here I report a comprehensive study on structural, electronic, elastic, and thermodynamic properties of Li2ZrO3 using plane wave based density functional theory. While the electron-ion interaction term has been described by projected-augmented wave method, the exchange-correlation energy was taken care of through generalized gradient approximation scheme. The optimized lattice and internal parameters of Li2ZrO3 unit cell agree well within ±1-2% from the experimental values. From the electronic structure analysis it is seen that the Fermi energy has significant contribution from the 2s, 2p and 4d orbitals of Li, O and Zr atoms, respectively. Elastic property calculation of Li2ZrO3 showed mechanical stability and anisotropy at ambient pressure. The formation energy (ÎfH) of Li2ZrO3 at 0 K, after zero point energy correction, has been estimated to be â1550 kJ/mol. The temperature dependent thermodynamic functions of Li2ZrO3 have also been calculated from the Debye-Grüneisen quasi-harmonic approximation and reported here.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Nuclear Materials - Volume 496, 1 December 2017, Pages 286-292
Journal: Journal of Nuclear Materials - Volume 496, 1 December 2017, Pages 286-292
نویسندگان
D. Chattaraj,