کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7987918 1515531 2018 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Lattice dynamics and thermal conductivity of lithium fluoride via first-principles calculations
ترجمه فارسی عنوان
دینامیک ریز و هدایت حرارتی فلوراید لیتیم از طریق محاسبات اولیه
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد دانش مواد (عمومی)
چکیده انگلیسی
The lattice thermal conductivity of lithium fluoride (LiF) is accurately computed from a first-principles approach based on an iterative solution of the Boltzmann transport equation. Real-space finite-difference supercell approach is employed to generate the second- and third-order interatomic force constants. The related physical quantities of LiF are calculated by the second- and third- order potential interactions at 30 K-1000 K. The calculated lattice thermal conductivity 13.89 W/(m K) for LiF at room temperature agrees well with the experimental value, demonstrating that the parameter-free approach can furnish precise descriptions of the lattice thermal conductivity for this material. Besides, the Born effective charges, dielectric constants and phonon spectrum of LiF accord well with the existing data. The lattice thermal conductivities for the iterative solution of BTE are also presented.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 272, April 2018, Pages 28-32
نویسندگان
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