کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1596547 1002832 2006 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Heat capacity of ZnO with cubic structure at high temperatures
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
Heat capacity of ZnO with cubic structure at high temperatures
چکیده انگلیسی

The heat capacities at constant pressure and constant volume, and thermal expansivity are calculated for ZnO with rocksalt-type and zinc-blende-type cubic structures over a wide range of temperatures using molecular dynamics simulations with interactions due to effective pair-wise potentials which consist of the Coulomb, dispersion, and repulsion interaction. It is shown that the calculated structural and thermodynamic parameters including lattice constant, thermal-expansion coefficient, isothermal bulk modulus and its pressure derivative at ambient condition are in good agreement with the available experimental data and the latest theoretical results. At extended pressure and temperature ranges, lattice constant and heat capacity have also been predicted. The structural and thermodynamic properties of ZnO with cubic structure are summarized in the 300–1500 K temperature ranges and up to 100 kbar pressure.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 140, Issue 5, November 2006, Pages 219–224
نویسندگان
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