کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
4701293 | 1637776 | 2006 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles phase diagram calculations for the system NaCl–KCl: The role of excess vibrational entropy
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
علوم زمین و سیارات
ژئوشیمی و پترولوژی
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![عکس صفحه اول مقاله: First-principles phase diagram calculations for the system NaCl–KCl: The role of excess vibrational entropy First-principles phase diagram calculations for the system NaCl–KCl: The role of excess vibrational entropy](/preview/png/4701293.png)
چکیده انگلیسی
First principles phase diagram calculations were performed for the system NaCl–KCl. Plane-wave pseudopotential calculations of formation energies were used as a basis for fitting cluster expansion Hamiltonians, both with and without an approximation for the excess vibrational entropy (SVIB). Including SVIB dramatically improves the agreement between calculated and experimental phase diagrams: experimentally, the consolute point is {XC = 0.348, TC = 765 K}Exp; without SVIB, it is {XC = 0.46, TC ≈ 1630 K}Calc; with SVIB, it is {XC = 0.43, TC ≈ 930 K}Calc.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Geology - Volume 225, Issues 3–4, 31 January 2006, Pages 222–229
Journal: Chemical Geology - Volume 225, Issues 3–4, 31 January 2006, Pages 222–229
نویسندگان
B.P. Burton, A. van de Walle,