کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5457292 | 1515549 | 2017 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Thermal expansion, heat capacity and Grüneisen parameter of iridium phosphide Ir2P from quasi-harmonic Debye model
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Thermal expansion coefficient, heat capacity, and Grüneisen parameter of iridium phosphide Ir2P are reported by means of quasi-harmonic Debye model for the first time in the current study. This model combines with first-principles calculations within generalized gradient approximation using pseudopotentials and a plane-wave basis in the framework of density functional theory, and it takes into account the phononic effects within the quasi-harmonic approximation. The Debye temperature as a function of volume, the Grüneisen parameter, thermal expansion coefficient, constant-volume and constant-pressure heat capacities, and entropy on the temperature T are also successfully obtained. All the thermodynamic properties of Ir2P in the whole pressure range from 0 to 100Â GPa and temperature range from 0 to 3000Â K are summarized and discussed in detail.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 253, March 2017, Pages 19-23
Journal: Solid State Communications - Volume 253, March 2017, Pages 19-23
نویسندگان
Z.J. Liu, T. Song, X.W. Sun, Q. Ma, T. Wang, Y. Guo,