کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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847268 | 909222 | 2016 | 8 صفحه PDF | دانلود رایگان |
In this paper the ground-state structural, elastic and thermodynamic properties of alkali-metal oxides X2O (X = Na and K) binary compounds at different pressures and temperatures are investigated by using full-potential augmented plane wave plus local orbitals method (FP-LAPW) within density functional theory, using generalized gradient approximation (GGA). The calculated results are in excellent agreement with the available experimental data and other theoretical results. The thermodynamic properties of Na2O and K2O are predicted by using the quasi-harmonic Debye model. The pressure–volume–temperature (P–V–T) relationship, the variations of the bulk modulus B, heat capacity CV and Cp with pressure P and temperature T, thermal expansion coefficient α and Debye temperature are obtained systematically in the ranges of 0–80 GPa and 0–1200 K.
Journal: Optik - International Journal for Light and Electron Optics - Volume 127, Issue 12, June 2016, Pages 5155–5162