کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7955287 | 1513802 | 2018 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Thermodynamic modeling of the La-Te system aided by first-principles calculations
ترجمه فارسی عنوان
مدلسازی ترمودینامیکی سیستم لا-تی با کمک محاسبات اولیه انجام می شود
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
چکیده انگلیسی
A complete thermodynamic description of the La-Te binary system is developed by means of CALculation of PHAse Diagram (CALPHAD) method in combination with available experimental data in the literature and the present first-principles calculations based on density functional theory. The intermetallic phases with homogeneity ranges, La3-xTe4 and LaTe2-x, are modeled using a two-sublattice (La,Va)3(Te)4 model and a three-sublattice (La)1(Te)1(Te,Va)1 model based on their structure features, respectively. The intermetallic phases, LaTe and LaTe3, are treated as stoichiometric compounds. The thermodynamic properties of the intermetallic compounds and their corresponding end members at finite temperatures are predicted using first-principles quasi-harmonic approach. The associate solution model is used to describe the short-range ordering behavior of the liquid phase. The calculated phase diagram agrees well with the available phase equilibrium data in the literature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Calphad - Volume 61, June 2018, Pages 227-236
Journal: Calphad - Volume 61, June 2018, Pages 227-236
نویسندگان
Yong-Jie Hu, Jorge Paz Soldan Palma, Yi Wang, Samad A. Firdosy, Kurt E. Star, Jean-Pierre Fleurial, Vilupanur A. Ravi, Zi-Kui Liu,