Calculation of Elastic Properties of Titanium Fluoride Compounds—A DFT Study
In the development of strong tooth filling material one needs to understand the connection between microstructure of the material and its mechanical strength. At present, titanium fluoride has been recognized as dental material because of its compatibility in oral environment. Especially TiF4 has gained more attention in dental fillings due to its anticaries activity. In order to elucidate its medical applications, we studied the physical properties of TiFn (n = 2, 3 & 4) using Density Functional Theory (DFT) where Ti takes up different oxidation states for different concentrations of fluorine. Here we present the electronic structure and mechanical characteristics of TiFn.
KeywordsDensity functional theory Elastic constants TiF derivatives
The author R. Mariyal Jebasty is grateful to Centre for Research, Anna University, Chennai for offering Anna Centenary Research Fellowship (Lr. No. CFR/ACRF/2017/41).
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