Showing 2 results for Elastic Constant
Karmous Mohamed Salah,
Volume 9, Issue 2 (6-2012)
Abstract
Atomistic simulations are carried out for zeolite with ABW framework. The structure is modeled and force field simulations are preformed to investigate its elastic properties, bulk, shear modulus and auxeticity. Bulk moduli (Ks), Shear moduli (G), and Poissons ratios (ν) were found to be Ks=79.71725 GPa, G=16.93265 GPa, νxy = -0.2207, νxz= -0.5730, νyx= -0.71717, νyz=0.87013, νzx= -0.33097 and νzy=1.54568 for ABW the negative value of Poisson’s ratios reflects an auxetic behavior of material. An evaluation of the directional young’s moduli shows that the compressibility of ABW is not uniform along [100], [010] and [001] axes. All calculations were performed using GULP program.
Hussein Ali Jan Miran, Zainab Naji Abdullah, Mohammednoor Altarawneh, M Mahbubur Rahman, Auday Tariq Al-Bayati, Ebtisam M-T. Salman,
Volume 20, Issue 1 (3-2023)
Abstract
This contribution evaluates the influence of Cr doping on the ground state properties of SrTiO3 Perovskite using GGA-PBE approximation. Results of the simulated model infer agreement with the previously published literature. The modification of electronic structure and optical properties due to Cr3+ doping levels in SrTiO3 has been investigated. Structural parameters infer that Cr3+ doping alters the electronic structures of SrTiO3 by shifting the conduction band through lower energies for the Sr and Ti sites. Substituting Ti site by Cr3+ results the energy gap in being eliminated revealing a new electrical case of conducting material for the system. Furthermore, it has been noticed that Cr doping either at Sr or Ti positions could effectively develop the SrTiO3 dielectric constant properties. Consequently, Cr3+ is an effective dopant due to enhancing the optical absorption properties, thus opening up new prospects for optoelectronic applications.
