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Artykuły w czasopismach na temat "Chimie des défauts"
Cadel, E., D. Bavette i A. Fraczkiewicz. "Quelques liens structure-chimie locale des défauts plans élucidés par tomographie atomique". Journal de Physique IV (Proceedings) 106 (marzec 2003): 23–32. http://dx.doi.org/10.1051/jp4:20030212.
Pełny tekst źródłaRozprawy doktorskie na temat "Chimie des défauts"
Ehrlacher, Virginie. "Quelques modèles mathématiques en chimie quantique et propagation d'incertitudes". Thesis, Paris Est, 2012. http://www.theses.fr/2012PEST1073/document.
Pełny tekst źródłaThe contributions of this thesis work are two fold. The first part deals with the study of local defects in crystalline materials. Chapter 1 gives a brief overview of the main models used in quantum chemistry for electronic structure calculations. In Chapter 2, an exact variational model for the description of local defects in a periodic crystal in the framework of the Thomas-Fermi-von Weisz"acker theory is presented. It is justified by means of thermodynamic limit arguments. In particular, it is proved that the defects modeled within this theory are necessarily neutrally charged. Chapters 3 and 4 are concerned with the so-called spectral pollution phenomenon. Indeed, when an operator is discretized, spurious eigenvalues which do not belong to the spectrum of the initial operator may appear. In Chapter 3, we prove that standard Galerkin methods with finite elements discretization for the approximation of perturbed periodic Schrödinger operators are prone to spectral pollution. Besides, the eigenvectors associated with spurious eigenvalues can be characterized as surface states. It is possible to circumvent this problem by using augmented finite element spaces, constructed with the Wannier functions of the periodic unperturbed Schr"odinger operator. We also prove that the supercell method, which consists in imposing periodic boundary conditions on a large simulation domain containing the defect, does not produce spectral pollution. In Chapter 4, we give a priori error estimates for the supercell method. It is proved in particular that the rate of convergence of the method scales exponentiall with respect to the size of the supercell. The second part of this thesis is devoted to the study of greedy algorithms for the resolution of high-dimensional uncertainty quantification problems. Chapter 5 presents the most classical numerical methods used in the field of uncertainty quantification and an introduction to greedy algorithms. In Chapter 6, we prove that these algorithms can be applied to the minimization of strongly convex nonlinear energy functionals and that their convergence rate is exponential in the finite-dimensional case. We illustrate these results on obstacle problems with uncertainty via penalized formulations
Gasca, Petrica. "Zirconium – modélisation ab initio de la diffusion des défauts ponctuels". Thesis, Lille 1, 2010. http://www.theses.fr/2010LIL10111/document.
Pełny tekst źródłaZirconium is the main element of the cladding found in pressurized water reactors, under an alloy form. Under irradiation, the cladding elongate significantly, phenomena attributed to the vacancy dislocation loops growth in the basal planes of the hexagonal compact structure. The understanding of the atomic scale mechanisms originating this process motivated this work. Using the ab initio atomic modeling technique we studied the structure and mobility of point defects in Zirconium. This led us to find four interstitial point defects with formation energies in an interval of 0.11 eV. The migration paths study allowed the discovery of activation energies, used as entry parameters for a kinetic Monte Carlo code. This code was developed for calculating the diffusion coefficient of the interstitial point defect. Our results suggest a migration parallel to the basal plane twice as fast as one parallel to the c direction, with an activation energy of 0.08 eV, independent of the direction. The vacancy diffusion coefficient, estimated with a two-jump model, is also anisotropic, with a faster process in the basal planes than perpendicular to them. Hydrogen influence on the vacancy dislocation loops nucleation was also studied, due to recent experimental observations of cladding growth acceleration in the presence of this element
Colder, Alban. "Contribution à la compréhension des effets d'irradiation dans les semi-conducteurs germanium, silicium et arséniure de gallium". Caen, 2001. http://www.theses.fr/2001CAEN2015.
Pełny tekst źródłaAmzallag, Emilie. "Approche quantique des défauts ponctuels dans les systèmes cristallins : identification et influence sur les propriétés d’optique non linéaire". Pau, 2007. http://www.theses.fr/2007PAUU3030.
Pełny tekst źródłaCurrent researches on real material require a thorough analysis of their properties on an atomic scale because of the presence of defects (point defect, linear, of surface or volume). For the identification and the characterization of these defects, the difficulty of modeling lies in the system size and the rupture of periodicity due to the presence of the defect. During this work, two main themes were approached starting from DFT monodéterminantal approaches. The first one deals with the modelling of different point defects in titanium disulphide (TiS2) to help the interpretation of scanning tunneling microscopy images (STM). The second one is relating to the theoretical study of optical properties of crystalline systems with defects in sesponse to an external electric field. In TiS2 case, identification of various surface defects of this compound is based on the Tersoff and Hamman theory. The defects which we considered, according to experimental studies, are associated with the migration of a titanium atom towards a vacant site of the compact hexagonal structure of sulphur atoms with in parallel the formation of a vacancy. In complement of this work, we tried to simulate the local field created by the tip on the surface. Concerning the optical properties, it is a question of assessing the capacity of our methods to reproduce properly the linear optical response of periodic systems. We made a study on the energy loss function which enabled us to confront the theoretical results with experimental spectra, while trying to identify the detected electronic transitions. Finally, we studied the influence of substitutional defects on the nonlinear optic properties of silica starting from the -cristobalite which is considered as a model system
Deramond, Eric. "Valences mixtes dans les bronzes de vanadium MxV205(M=Li, Al, Cu, Ag) et non stoechiométrie par insertion et défauts étendus". Toulouse 3, 1993. http://www.theses.fr/1993TOU30211.
Pełny tekst źródłaLorrain, Yves. "Etude du défaut de sélectivité des membranes échangeuses d'anions au contact de solutions acides. Contribution à la réduction de ce défaut de sélectivité par modification de surface". Montpellier 2, 1995. http://www.theses.fr/1995MON20256.
Pełny tekst źródłaVentura, Aude. "Polymères sous rayonnements ionisants : étude des transferts d'énergie vers les défauts d'irradiation". Phd thesis, Université de Caen, 2013. http://tel.archives-ouvertes.fr/tel-00950232.
Pełny tekst źródłaEhrlacher, Virginie, i Virginie Ehrlacher. "Quelques modèles mathématiques en chimie quantique et propagation d'incertitudes". Phd thesis, Université Paris-Est, 2012. http://tel.archives-ouvertes.fr/tel-00719466.
Pełny tekst źródłaBelhabib, Tayeb. "Comportement thermique des défauts lacunaires induits par l'hélium et les gaz de fission dans le dioxyde d'uranium". Phd thesis, Université d'Orléans, 2012. http://tel.archives-ouvertes.fr/tel-00831705.
Pełny tekst źródłaMeslin, Estelle. "Mécanismes de fragilisation sous irradiation aux neutrons d'alliages modèles ferritiques et d'un acier de cuve : amas de défauts". Rouen, 2007. http://www.theses.fr/2007ROUES077.
Pełny tekst źródłaKsiążki na temat "Chimie des défauts"
Symposium, C. "Advances and Challenges in Chemical Mechanical Planarization" (2007 San Francisco Calif ). Advances and challenges in chemical mechanical planarization: Symposium held April 10-12, 2007, San Francisco, California, U.S.A. Warrendale, Pa: Materials Research Society, c2007., 2007.
Znajdź pełny tekst źródłaCzęści książek na temat "Chimie des défauts"
"9 Energies de formation et d'ionisation des défauts. Défauts dans un diagramme de bandes". W La chimie des solides, 365–92. EDP Sciences, 2004. http://dx.doi.org/10.1051/978-2-7598-0173-2.c011.
Pełny tekst źródła"6 Défauts ponctuels dans les solides stoechiométriques". W La chimie des solides, 267–92. EDP Sciences, 2004. http://dx.doi.org/10.1051/978-2-7598-0173-2.c008.
Pełny tekst źródła"7 Défauts ponctuels dans les solides non-stoechiométriques". W La chimie des solides, 293–334. EDP Sciences, 2004. http://dx.doi.org/10.1051/978-2-7598-0173-2.c009.
Pełny tekst źródła"6 Défauts ponctuels dans les solides stoechiométriques". W Exercices de chimie des solides, 107–16. EDP Sciences, 2020. http://dx.doi.org/10.1051/978-2-7598-0176-3.c008.
Pełny tekst źródła"7 Défauts ponctuels dans les solides non stoechiométriques". W Exercices de chimie des solides, 117–38. EDP Sciences, 2020. http://dx.doi.org/10.1051/978-2-7598-0176-3.c009.
Pełny tekst źródła"9 Énergies de formation et d’ionisation des défauts". W Exercices de chimie des solides, 155–70. EDP Sciences, 2020. http://dx.doi.org/10.1051/978-2-7598-0176-3.c011.
Pełny tekst źródła"Ciblage des défauts de réparation de l’ADN : nouvelles molécules et approches thérapeutiques utilisant la létalité synthétique". W Chimie et nouvelles thérapies, 125–46. EDP Sciences, 2020. http://dx.doi.org/10.1051/978-2-7598-2478-6-009.
Pełny tekst źródła"Ciblage des défauts de réparation de l’ADN : nouvelles molécules et approches thérapeutiques utilisant la létalité synthétique". W Chimie et nouvelles thérapies, 125–46. EDP Sciences, 2020. http://dx.doi.org/10.1051/978-2-7598-2478-6.c009.
Pełny tekst źródłaStreszczenia konferencji na temat "Chimie des défauts"
Barbieri, Luca. "« Je fais l’eau avec ma voix » : Paul Claudel et la (méta)physique de l’eau". W XXV Coloquio AFUE. Palabras e imaginarios del agua. Valencia: Universitat Politècnica València, 2016. http://dx.doi.org/10.4995/xxvcoloquioafue.2016.2939.
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