Computational Study of Material Properties for Development of Science and Technology in Kenya

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Computational Study of Material Properties for Development of Science and Technology in Kenya

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Title: Computational Study of Material Properties for Development of Science and Technology in Kenya
Author: James Sifuna, George S. Manyali; Thomas Sakwa
Abstract: Computational methods have been widely applied in studying materials properties of solids. In this paper, we give an introduction to density functional theory (DFT), how it works and how it is able to predict the ground state properties of a material accurately. As an example, we have studied ScF3 with a simple cubic structure and space group P 2 3 (#195). This material contracts when exposed to heat. Not many materials are known to behave this way. Such a material has many interesting technological applications but some of its properties are yet to be fully explored using ab initio methods. We engaged state-of-the-art ab initio methods based on DFT to study the structural and elastic properties of ScF3. Our calculated values of the lattice parameter, atomic volumes and bulk modulus are in a good agreement with the experimental data and previous DFT studies. This information will guide experimentalist in developing new-technological materials with tailored properties. Our illustration on the use of DFT will enable many Kenyans to embrace computational methods since they are cheap, fast and accurate.
URI: http://hdl.handle.net/190/341
Date: 2016-05


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