Modeling and simulation of mechanical and physical properties of Barium orthotitanate (Ba2TiO4) composite by Materials Studio ( MS)
DOI:
https://doi.org/10.25130/tjps.v22i11.915Keywords:
Molecular dynamic, Geometry optimization, Modeling, simulation.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.
Downloads
Published
How to Cite
Issue
Section
License
Copyright (c) 2023 Tikrit Journal of Pure Science
This work is licensed under a Creative Commons Attribution 4.0 International License.
Tikrit Journal of Pure Science is licensed under the Creative Commons Attribution 4.0 International License, which allows users to copy, create extracts, abstracts, and new works from the article, alter and revise the article, and make commercial use of the article (including reuse and/or resale of the article by commercial entities), provided the user gives appropriate credit (with a link to the formal publication through the relevant DOI), provides a link to the license, indicates if changes were made, and the licensor is not represented as endorsing the use made of the work. The authors hold the copyright for their published work on the Tikrit J. Pure Sci. website, while Tikrit J. Pure Sci. is responsible for appreciate citation of their work, which is released under CC-BY-4.0, enabling the unrestricted use, distribution, and reproduction of an article in any medium, provided that the original work is properly cited.
