Modeling and simulation of mechanical and physical properties of Barium orthotitanate (Ba2TiO4) composite by Materials Studio ( MS)

Abstract

This research including a study of mechanical ,physical properties (band structure, density of states)  and the elasticity constants of the Barium Ortho titanate by using Materials studio software. The calculations were based on the generalized gradient approximation  (GGA) by linear method. The calculated equilibrium lattice constants of monoclinic barium orthotitanate were: a = 0.612nm, b = 0.77nm, c = 1.05nm,calculated bulk modulus =42.3021 GPa, young modulus= 40.29 GPa, share modulus = 15.97 GPa, lame constant (λ)= 142.56 GPa ,and energy band gap=3.435eV which is indirect band gap and the composite is insulator and the electronic properties where be calculated in first Brillion zone. According the mechanical stability conditions the composite is stable mechanically. These results were calculated by Materials studio software.