کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7987891 | 1515530 | 2018 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Importance of van der Waals interaction on structural, vibrational, and thermodynamic properties of NaCl
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Importance of van der Waals interaction on structural, vibrational, and thermodynamic properties of NaCl Importance of van der Waals interaction on structural, vibrational, and thermodynamic properties of NaCl](/preview/png/7987891.png)
چکیده انگلیسی
Thermal equations of state (EOS) are essential in several scientific domains. However, experimental determination of EOS parameters may be limited at extreme conditions, therefore, ab initio calculations have become an important method to obtain them. Density functional theory (DFT) and its extensions with various degrees of approximations for the exchange and correlation (XC) energy is the method of choice, but large errors in the EOS parameters are still common. The alkali halides have been problematic from the onset of this field and the quest for appropriate DFT functionals for such ionic and relatively weakly bonded systems has remained an active topic of research. Here we use DFTÂ +Â van der Waals functionals to calculate vibrational properties, thermal EOS, thermodynamic properties, and the B1 to B2 phase boundary of NaCl with high precision. Our results reveal a remarkable improvement over the performance of standard local density approximation and generalized gradient approximation functionals for all these properties and phase transition boundary, as well as great sensitivity of anharmonic effects on the choice of XC functional.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 273, May 2018, Pages 11-16
Journal: Solid State Communications - Volume 273, May 2018, Pages 11-16
نویسندگان
Michel L. Marcondes, Renata M. Wentzcovitch, Lucy V.C. Assali,