Structural stability of TiO and TiN under high pressure |
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Authors: | Raja Chauhan Sadhna Singh Ram Kripal Singh |
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Institution: | (1) Truba Institute of Engineering and Information Technology, Bhopal, 462038, India;(2) Physics Dept., Barkatullah University, Bhopal, 462001, India;(3) Institute of Professional and Scientific Studies and Research, Choudhary Devi Lal University, Sirsa, 125055, India |
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Abstract: | The high pressure phase transition and elastic behavior of Transition Metal Compounds (TiO and TiN) which crystallize in NaCl-structure
have been investigated using the three body potential model (TBPM) approach. These interactions arise due to the electron-shell
deformation of the overlapping ions in crystals. The TBP model consists of a long range Coulomb, three body interactions,
and the short-range overlap repulsive forces operative up to the second neighboring ions. The authors of this paper estimated
the values of the phase transition pressures, associated volume collapses, and elastic constants, all of which were found
to be closer to available experimental data than other calculations. Thus, the TBPM approach promises to predict the phase
transition pressure and pressure variations of elastic constants of Transition Metal compounds.
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Keywords: | phase transition transition pressure three body interaction (TBI) elastic constants Gibbs free energy |
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