Theoretical Prediction for Thermo-Elastic Properties of TiO2 (Rutile Phase)

The equation of state plays a crucial role in calculating the elastic properties of nano TiO 2 (Rutile phase). In this study, we used three different equations of state, namely Birch Murnaghan 3rd EOS, modified Lenard Jones EOS, and Vinet–Rydberg EOS to investigate the thermoelastic properties of ti...

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Bibliographic Details
Published in:National Academy science letters 2024-08, Vol.47 (4), p.375-378
Main Authors: Pandey, Anjani K., Dixit, Chandra K., Srivastava, Shivam, Singh, Prachi, Tripathi, Shipra
Format: Article
Language:English
Subjects:
Bulk modulus
Compression ratio
Elastic properties
equations
Equations of state
Gruneisen parameter
High pressure
History of Science
Humanities and Social Sciences
Mathematical analysis
multidisciplinary
Nanomaterials
Nanotechnology
Parameter modification
prediction
Rutile
Science
Science (multidisciplinary)
Short Communication
Thermoelastic properties
Titanium dioxide
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Summary:The equation of state plays a crucial role in calculating the elastic properties of nano TiO 2 (Rutile phase). In this study, we used three different equations of state, namely Birch Murnaghan 3rd EOS, modified Lenard Jones EOS, and Vinet–Rydberg EOS to investigate the thermoelastic properties of titanium dioxide under high pressure. The obtained results for pressure calculations at different values of V / V 0 are in good agreement with available experimental data, indicating that these EOSs can be used for calculating the thermoelastic properties of nanomaterials as well. In this research, we established the bulk modulus, first pressure derivative of bulk modulus, and the Grüneisen parameter. The theoretically calculated results were compared with the available data, and it was found that the ratio of γ /Ω (where Ω =  V / V 0 ), i.e., the variation of Grüneisen parameter with volume compression ratio remains constant for solids.
ISSN:0250-541X
2250-1754
DOI:10.1007/s40009-023-01358-0