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

Autor:	Najat A. Dahham, Khaled Abdullah Najem, Abdullah Hamoud Fares
Rok vydání:	2023
Předmět:	Bulk modulus Materials science Band gap Young's modulus General Medicine Titanate symbols.namesake chemistry.chemical_compound Lattice constant chemistry symbols Barium orthotitanate Direct and indirect band gaps Composite material Electronic band structure
Zdroj:	Tikrit Journal of Pure Science. 22:61-65
ISSN:	2415-1726 1813-1662
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4d31e9a64b81fafca615af96e4a7c22e https://doi.org/10.25130/tjps.v22i11.915 Zobrazit plný text záznamu