Thermodynamic Properties of Rutile (TiO2) Within the Phonon Calculations

被引：0

作者：

Kangarlou, Haleh ^{[1
]}

Abdollahi, Arash ^{[1
]}

机构：

[1] Islamic Azad Univ, Urmia Branch, Dept Phys, Fac Sci, Orumiyeh, Iran

来源：

INTERNATIONAL JOURNAL OF THERMOPHYSICS | 2016年 / 37卷 / 11期

关键词：

First-principles; Quasi-harmonic approximation; Rutile; Thermodynamic properties; LATTICE-DYNAMICS; AB-INITIO; THERMAL-EXPANSION; PHASE-TRANSITION; HEAT-CAPACITY; X-RAY; ANATASE; PRESSURE; 1ST-PRINCIPLES; ELASTICITY;

D O I：

10.1007/s10765-016-2117-2

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

Full phonon calculations have been performed to estimate the thermal properties of rutile (titanium dioxide). Calculations have been carried out using the pseudo-potential method within the local density approximation. Thermodynamic properties including the thermal expansion, thermal expansion coefficient, heat capacity and entropy were calculated as a function of temperature in the framework of quasi-harmonic approximation. Also, to compare the results with the results of other approaches, we apply Debye-Slater and Debye-Gruneisen approaches with the same parameters for electronic calculations. It is found that the phonon calculations provide more accurate estimates in comparison with the other two models.

引用

页数：9

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