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Home > Press > Computational Methods Determine Properties of Materials before Synthesis

Abstract:
Iranian researchers managed to determine the properties of magnetic nanostructure of MgAl2O4 by computational methods before its synthesis, resulting in considerable reduction of relevant costs and time.

Computational Methods Determine Properties of Materials before Synthesis

Iran | Posted on April 24th, 2010

Mohammad Hosseini, one of the researchers at Ferdowsi University of Mashhad, mentioned the main aim of this project as "computation of structural, electronic and optical properties of magnetic MgAl2O4 spinal".

"To determine the properties of this widely used material experimentally, we need a modern laboratory equipped with modern measurement devices. It is also a time taking costly process. However by applying our method an advanced computer and a person skilled in computations will only be needed," Hosseini said in an interview with the Iran Nanotechnology Initiative Council.

"Moreover, system control is in the hand of project executer and he/she is able to achieve the desired properties of the material by adding impurity or changing current conditions to meet the target", he added.

The results show that it is possible to compute optical properties of MgAl2O4 spinal oxide such as dielectric function, reflection angle, refractive index, and dissipation function by density functional theory for which calculations are made by full-potential augmented plane-wave method with generalized slope approximation.

The computations results show that these oxide materials are transparent in visible light zone and their refractive index changes are almost linear at long wavelengths.

Materials with spinal structure often have magnetic and optical properties. Magnetic spinal with chemical formula MgAl2O4 has high melting point (12500), high strength, and resistance to chemical corrosion.

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