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Theoretical Evaluation of Thermal Properties of TiO₂ Anatase and Rutile by using Einstein-Debye Approximation

100%
Mehmetoglu T.
Acta Physica Polonica A
|
2018
|
vol. 133
|
issue 1
126-128
EN
In this work, we propose a new approach to accurate calculation of heat capacities at constant volume and pressure of TiO₂ anatase and rutile. The evaluation model is based on the Einstein-Debye approximation which has been extensively used in solid state physics. The application of proposed approach to anatase and rutile titanium dioxide computations results is shown to be well numerically satisfactory. This approach is valid in wide temperature ranges and can be suggested for accurate evaluation of thermal properties of solids. The calculation results are in well agreement with the literature values reported by other studies.
2
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Elastic properties of (PbySn1−y )2P2S6 solid solutions

88%
Bilanych R., Yevych R., Kohutych A., Perechinskii S., Stoika I., Vysochanskii Y.
Open Physics
|
2014
|
vol. 12
|
issue 9
611-614
EN
Elastic properties of (PbySn1−y )2P2S6 solid solutions were studied using Brillouin scattering technique. Different scattering geometries were used for sound velocities determination that make it possible to find all components of the stiffness tensor. The concentration dependencies of volume compressibility, the Grüneisen parameter and Debye temperature were investigated. The results obtained were used to analyze chemical bonding with substitution of tin by lead at room temperature in the crystals under consideration.
3
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Theoretical Calculations for Elastic and Thermodynamic Properties of NbN₂ under High Pressure

88%
Hou B.-S., Liu K., Mao X.-C., Tan J., Zhou X.-L.
Acta Physica Polonica A
|
2017
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vol. 132
|
issue 4
1363-1370
EN
The structural and elastic properties of NbN₂ at high pressures were investigated through the first-principles calculation. Results indicate that NbN₂ is a potential hard material. NbN₂ meets mechanical stability criteria and possesses ductility within the pressure of 100 GPa. The elastic anisotropy under high pressure was achieved by the elastic anisotropy factors, which reduce with increasing pressure. Using the quasi-harmonic Debye model, we also investigated the thermodynamic properties of NbN₂.
4
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First principles calculations of thermodynamic properties of ZrB2

75%
Wani T. A., Das B. K.
Archives of Thermodynamics
|
2018
|
vol. 39
|
issue 4
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