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POONAM OJHA1, MAHENDRA AYNYAS2, SANKAR P. SANYAL1,*
In the paper are calculated the structural and elastic properties of TiC, TiN and TiO at high pressure by using a two-body interionic potential theory that includes the effect of Coulomb screening. The calculated values for the bulk modulus and elastic constants are mostly in very good agreement in experiments. There were also reported the second and third order elastic constants and second order pressure derivatives. They demonstrate the predominantly ionic nature of these compounds. It is predicted that at high pressures these compounds undergo a structural phase transition from the NaCl structure into the more dense CsCl atomic configuration.
Phase transition, High pressure, Elastic properties, Transition Metal Mononitrides.
POONAM OJHA, MAHENDRA AYNYAS, SANKAR P. SANYAL, High pressure behavior of TiX (X = C, N, O) compounds, Optoelectronics and Advanced Materials - Rapid Communications, 2, 1, January 2008, pp.50-56 (2008).
Submitted at: Dec. 21, 2007
Accepted at: Jan. 16, 2008
Optoelectronics and Advanced Materials - Rapid Communications
(2023): 0.5 - 2023 Journal Citation Reports (Clarivate Analytics, 2024)
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