Elastic and thermodynamic properties of fcc-6Li2O under high temperatures and pressures

Ren, Wei; Wang, Feng; Zhou, Zheng; Xu, Peng; Sun, Weiguo

doi:10.1016/j.jnucmat.2010.06.035

Cited by 11 publications

(1 citation statement)

References 30 publications

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“…It was found that the elastic modulus and the Debye temperature decrease monotonically with an increase in temperature. Using the density functional theory and the quasi harmonic Debye model, Weiyi et al [7] showed that the heat capacity at different pressures increases with an increase in temperature, the Debye temperature increases with an increase in pressure, and the thermal expansion coefficient increases very rapidly with an increase in temperature and then changes only slightly. However, theoretical investigations of the thermody namic properties of sodium and potassium oxides have not been performed previously.…”

Section: Introductionmentioning

confidence: 99%

Ab initio calculations of the thermodynamic parameters of lithium, sodium, and potassium oxides under pressure

2012

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The parameters of the equation of state and Grüneisen parameters for lithium, sodium, and potas sium oxides have been calculated in the generalized gradient approximation of the density functional theory using a linear combination of atomic orbitals with the CRYSTAL09 software package. The frequencies of long wavelength normal mode vibrations have also been calculated and the dependence of these frequencies on the pressure has been established. The Debye temperature has been determined from the elastic charac teristics of the compounds. The dependences of the Debye temperature, compressibility, thermodynamic potential, entropy, specific heat, thermal expansion coefficient, and thermal conductivity coefficient on the pressure in the range from -3 to -15 GPa and on the temperature have been calculated in the quasi harmonic Debye model. The results obtained are in satisfactory agreement with the available reference and experimen tal data.

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Section: Introductionmentioning

confidence: 99%