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S. J. MOUSAVI1,*
By employing the first principles method of the full potential linearized augmented plane waves (FP-LAPW) approach based on density functional theory and Debye model the thermodynamic properties of 𝛼−𝐴𝑙2𝑂3 are investigated. The exchange correlation potential was calculated in framework of generalized gradient approximation (GGA). Through the quasi-harmonic Debye model, in which the phononic effects are considered, we have obtained successfully the thermodynamic parameters including the relative volume, heat capacity and volume expansion coefficient over a pressure range 0-70 Gpa and a wide temperature range of 0-2000 K..
Thermodynamic properties, Debye model, DFT.
S. J. MOUSAVI, First principles calculations on thermodynamic properties of 𝛂−𝐀𝐥𝟐𝐎𝟑 under pressure and temperature, Optoelectronics and Advanced Materials - Rapid Communications, 8, 11-12, November-December 2014, pp.1191-1194 (2014).
Submitted at: Sept. 20, 2013
Accepted at: Nov. 13, 2014
Optoelectronics and Advanced Materials - Rapid Communications
(2022): 0.5 - 2022 Journal Citation Reports (Clarivate Analytics, 2023)
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