کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
11032148 | 1645674 | 2018 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First principles phase diagram calculation for the 2D TMD system WS2âWTe2
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
First principles phase diagram calculations, that included van der Waals interactions, were performed for the bulk transition metal dichalcogenide system (1âX)·WS2â(X)·WTe2. To obtain a converged phase diagram, a series of cluster expansion calculations were performed with increasing numbers of structural energies, (Nstr) up to Nstr=435, used to fit the cluster expansion Hamiltonian. All calculated formation energies are positive and all ground-state analyses predict that formation energies for supercells with 16 or fewer anion sites are positive; but when 150âª
Nstrâª
376, false ordered ground-states are predicted. With Nstrâ¥399, only a miscibility gap is predicted, but one with dramatic asymmetry opposite to what one expects from size-effect considerations; i.e. the calculations predict more solubility on the small-ion S-rich side of the diagram and less on the large-ion Te-rich side. This occurs because S-rich low-energy metastable ordered configurations have lower energies than their Te-rich counterparts which suggests that elastic relaxation effects are not dominant for the shape of the miscibility gap.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Calphad - Volume 63, December 2018, Pages 142-147
Journal: Calphad - Volume 63, December 2018, Pages 142-147
نویسندگان
B.P. Burton, M.H.F. Sluiter,