کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5447207 | 1511496 | 2017 | 28 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical investigation on the high-pressure physical properties of ZnN in cubic zinc blende, rock salt, and cesium chloride structures
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical investigation on the high-pressure physical properties of ZnN in cubic zinc blende, rock salt, and cesium chloride structures Theoretical investigation on the high-pressure physical properties of ZnN in cubic zinc blende, rock salt, and cesium chloride structures](/preview/png/5447207.png)
چکیده انگلیسی
In the current work, the aim is to report systematic results from first-principles calculations with density functional theory (DFT) on three cubic structures, rock salt (NaCl-type), zinc blende (ZnS-type), and cesium chloride (CsCl-type), of ZnN under high pressure. From the enthalpy versus pressure relations, we find that the NaCl-type phase of ZnN is more stable than the ZnS-type phase when the pressure higher than 2.55Â GPa and high-pressure NaCl-type phase will stabilize up to 150Â GPa. Through the careful evaluation with the quasi-harmonic Debye model, a complete set of thermodynamic data up to 2000 K, including PVT equation of state, isothermal bulk modulus, Debye temperature, Grüneisen parameter, thermal expansivity, heat capacity, and entropy for the ZnN with high-pressure NaCl-type structure is achieved. This set of data is considered as the useful information to understand the high-temperature and high-pressure properties of ZnN.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 110, November 2017, Pages 70-75
Journal: Journal of Physics and Chemistry of Solids - Volume 110, November 2017, Pages 70-75
نویسندگان
J.H. Tian, T. Song, X.W. Sun, T. Wang, G. Jiang,