کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1786574 1023418 2012 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio investigation into the structural, electronic and elastic properties of AlCu2TM (TM = Ti, Zr and Hf) ternary compounds
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Ab initio investigation into the structural, electronic and elastic properties of AlCu2TM (TM = Ti, Zr and Hf) ternary compounds
چکیده انگلیسی

The Al–Cu–TM (TM = transition metal) alloy system has attracted great attention for both excellent glass-forming ability and its interesting physical properties. In this work, an investigation into the crystal, electrical and elastic properties of the AlCu2TM (TM = Ti, Zr, and Hf) compounds has been conducted by first-principles calculations based on density-functional theory. The fully relaxed structure parameters of the AlCu2TM compounds are in good agreement with previous experimental and other theoretical results. Besides, the cohesive energies of all the AlCu2TM compounds have been evaluated. The energy band and densities of state of these compounds are also obtained. According to the calculated single crystal elastic constants, all the compounds are mechanically stable. The polycrystalline bulk moduli, shear moduli, Young’s moduli and Poisson’s ratio have been deduced by using Voigt–Reuss–Hill (VRH) approximations. The calculated negative Cauchy pressure and ratio of bulk modulus to shear modulus indicated that the AlCu2TM compounds are ductile materials. The Debye temperatures of the AlCu2TM compounds decrease with increasing the TM (Ti, Zr, and Hf) atomic number.


► All the AlCu2TM (TM = Ti, Zr, and Hf) compounds are mechanically stable.
► The AlCu2TM compounds are ductile materials.
► The Debye temperature of AlCu2TM decreases with increasing TM (Ti, Zr, and Hf) atom number.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Current Applied Physics - Volume 12, Issue 3, May 2012, Pages 957–962
نویسندگان
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