کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1525702 1511844 2009 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles study of phase transition and structural properties of AlAs
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
First-principles study of phase transition and structural properties of AlAs
چکیده انگلیسی

We have investigated the phase transition and structural properties of AlAs in three crystallographic structures, i.e., B3 (zinc blende), B1 (rocksalt), and B8 (nickel arsenide), at high pressures using the full-potential linearized muffin-tin orbital (FP-LMTO) scheme within the generalized gradient approximation correction (GGA) in the frame of density functional theory (DFT). For B8 structure, it is found that the c/a ratios kept nearly constant (∼0.2% fluctuation) corresponding to V/V0 ∼ 0.7–1.05 (V is the primitive cell volume and V0 is the experimental equilibrium volume of B3 structure), which is in full agreement with experiment, but the c/a ratios increase linearly with the values of V/V0 decreasing corresponding to V/V0 ∼ 0.4–0.7. This indicates under low pressure the compression along c-axis and a-axis is the same, but the compression along c-axis is more difficult than along a-axis under higher pressure. Based on the condition of equal enthalpies AlAs is found to undergo a structural phase transition from B3 to B8 at 5.34 GPa, in agreement with the experimental value of 7 ± 5 GPa, and is speculated to undergo the B3–B1 transition at 6.24 GPa.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Chemistry and Physics - Volume 117, Issues 2–3, 15 October 2009, Pages 373–376
نویسندگان
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