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Etude théorique des phases du titane

Abstract : The aim of my PhD.thesis is to obtain a good understanding of the phase diagram of titanium within density functional theory. This diagram is composed of the alpha phase, the high pressure omega phase and the high temperature beta phase. This requires the differences in total energy to be predicted with a great precision, because these differences are around 50 meV. I find the omega phase to be the most stable one by ab initio calculation at zero temperature and pressure, in contradiction to the experimental results. I find this inversion of the stability also appears in titanium dioxide and zirconium. I have analyzed all the approximations brought into play in the ab initio approach. I have estimated the zero point energy and studied the impact of including the semi-core states as well as the effect of the exchange-correlation functionals. The conclusion is that the usual approximations for the exchange-correlation generate the biggest part of the error. A possible correction is to take into account the electronic self-interaction. I have apply this correction to the semi-core states and find a systematic improvement of the cell parameters, but no improvement on the phase stability. So I can conclude that a better description of the exchange interaction on the localized 3d states is needed. Although the standard functionals of exchange-correlation are not accurate enough to predict the phase diagrams of titanium, they perform well in describing physical properties less demanding in terms of precision, like elastic constants. However, I find important that the predict equilibrium volume must be precise, as these properties are found strongly depend on the volume
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  • HAL Id : tel-00125834, version 1

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Virginie Trinite. Etude théorique des phases du titane. Physique [physics]. Ecole Polytechnique X, 2006. Français. ⟨tel-00125834⟩

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