(1) Truba Institute of Engineering and Information Technology, Karod-Gandhinagar Bypass Road, Bhopal, 462 038, India;(2) Centre for Basic Sciences and M.P. Bhoj (Open) University, Gas Rahat Bhavan, Govindpura, Bhopal, 462 023, India
Abstract:
We have investigated the pressure-induced phase transition of NiO and other structural properties using three-body potential
approach. NiO undergoes phase transition from B1 (rocksalt) to B2 (CsCl) structure associated with a sudden collapse in volume
showing first-order phase transition. A theoretical study of high pressure phase transition and elastic behaviour in transition
metal compounds using a three-body potential caused by the electron shell deformation of the overlapping ion was carried out.
The phase transition pressure and other properties predicted by our model is closer to the phase transition pressure predicted
by Eto et al.