کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1592295 1515626 2013 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles structural, electronic and vibrational properties of zinc-blende zirconium carbide
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
First-principles structural, electronic and vibrational properties of zinc-blende zirconium carbide
چکیده انگلیسی


• Investigated systematically the electronic properties for transition metal carbide ZrC using plane wave pseudo-potential method within the framework of first principles calculations.
• Elastic and phonon properties investigated using DFPT.
• The new phase of ZrC in ZB phase predicted mechanical and dynamical stability.

We have systematically studied the structural, elastic, electronic, dynamical and thermodynamical properties of zirconium carbide in zinc blende (ZB) phase using ab-initio calculations based on density-functional theory. The calculated structural parameters, such as the lattice constant, bulk modulus and elastic constants, are in good agreement with available theoretical data. The calculated bulk modulus and shear modulus show that ZB-ZrC is softer than RS-ZrC. Further, the anisotropic factor, Poisson's ratio, and Young's modulus are also calculated and discussed. ZB-ZrC is anisotropic. Electronic band structure indicates narrow bandgap semiconducting nature of ZrC in ZB phase. In the phonon dispersion curves of ZB-ZrC all phonon frequencies are positive and hence indicate that the compound is dynamically stable. Temperature variations of thermodynamical functions such as free energy, internal energy, entropy and lattice specific heat at constant volume are also calculated and discussed. The elastic and dynamical stability is independent of pseudo-potentials.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 169, September 2013, Pages 32–36
نویسندگان
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