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Proposition et études ab initio des stabilités relatives de nouveaux matériaux par géomimétisme structural : modélisation des propriétés physico-chimiques

Abstract : On the geomimetism basis which allows the use of natural materials as graphite, diamond, a quartz, pyrite, etc. as model host-structures, new stoichiometries are proposed. Their crystal structures are optimised and discriminated using energy criteria with the help of ab initio calculations within the density functional theory (DFT) framework. As a matter of fact, we will propose, as examples, XC3N3 (where X is B, Al, P, Ga or As), CN2 and C2N, or SiNF. The obtained results allow to propose new ultra-hard materials in the BC3N3 ternary class, with the rhombohedral BC3N3 whose bulk modulus magnitude is 358 GPa. Else, they allows use to propose a decomposition mechanism of CVD nitrogen-rich carbon nitrides which is initiated either by a gaseous N2 formation or by a .C = N cyanogen radical formation. Finally, a new class of materials, the nitrofluorides whose archetype would be SiNF, is proposed.
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Submitted on : Monday, November 14, 2005 - 4:39:04 PM
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Emmanuel Betranhandy. Proposition et études ab initio des stabilités relatives de nouveaux matériaux par géomimétisme structural : modélisation des propriétés physico-chimiques. Matériaux. Université Sciences et Technologies - Bordeaux I, 2005. Français. ⟨tel-00010964⟩

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