کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8147802 | 1524154 | 2018 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles study of lithium-ion diffusion in β-Li3PS4 for solid-state electrolytes
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موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
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چکیده انگلیسی
Understanding the role of partially occupied sites in Li-based superionic conductors is key to improving performance of solid-state electrolyte materials. We study the optimized structure of crystalline β-Li3PS4 and the Li-ion diffusion using first-principles calculations and the nudged elastic band method. Considering diffusion paths through both interstitial and vacancy exchanges, we calculate the migration energies of Li ions. We find that the phonon-mode softening and concurrent inversion symmetry breaking leads to a more stable structure with low symmetry. Atomic distortion from the phonon softening provides diffusion paths for Li ions with less migration energies than the ones in high-symmetry structures. Our results show that diffusion of Li ion is highly anisotropic through the armchair- or zigzag-shaped channels along the b-axis that contain Li-ion sites with fractional occupation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Current Applied Physics - Volume 18, Issue 5, May 2018, Pages 541-545
Journal: Current Applied Physics - Volume 18, Issue 5, May 2018, Pages 541-545
نویسندگان
Myung-Soo Lim, Seung-Hoon Jhi,