کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1812772 1025623 2010 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
High-pressure lattice dynamic and thermodynamic properties of Ir by first-principles calculation
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
High-pressure lattice dynamic and thermodynamic properties of Ir by first-principles calculation
چکیده انگلیسی

Lattice dynamic and thermodynamic properties of Ir under high pressure are studied by using density-functional theory (DFT) within quasiharmonic approximation. Several possible phases under pressure have been investigated by comparing their corresponding total energies at different volumes and no transition within these structures occurs above 60 GPa. Phonon dispersion relations of Ir under different pressures are computed. With thermal equation of state being investigated, thermal pressure, linear thermal expansion coefficient, bulk modulus and Grueneisen parameter of Ir are calculated as function of temperature and pressure. Also, the dependence of the Debye temperature on pressure is computed. The calculation results are compared to the experimental data whenever they exist to guarantee the validity. Some of these results may have their application in the study of Doppler-broadened neutron resonance spectroscopy.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 405, Issue 2, 15 January 2010, Pages 732–737
نویسندگان
, , , , , , , ,