Papers by Keyword: Ab Initio

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Authors: Guido Roma, Fabien Bruneval, Li Ao Ting, Olga Natalia Bedoya Martínez, Jean Paul Crocombette
Abstract: We present here an overview of native point defects calculations in silicon carbide using Density Functional Theory, focusing on defects energetics needed to understand self-diffusion. The goal is to assess the availability of data that are necessary in order to perform kinetic calculations to predict not only diffusion properties but also the evolution of defect populations under or after irradiation. We will discuss the spread of available data, comment on the main defect reactions that should be taken into account, and mention some of the most recent promising developments.
Authors: S. Nicolaysen, Mariya G. Ganchenkova, Risto M. Nieminen
Abstract: The effect of compressive and tensile plane-stress loading on formation energies and electronic properties of vacancies and divacancies in silicon are studied by first-principles approach for in-plane strains up to 0.7%. It is demonstrated that contributions to defect formation energies from the elastic lattice relaxation and from the band structure modification respond to stress in a different manner, leading to noticeable different behaviour of formation energies for different charges states. The most stable vacancy charge states at different Fermi level are shown to be sensitive to strain magnitude and sign. This results in the strain-induced shifts and even disappearance of some of thermal ionization levels of vacancies and divacancies in the band gap.
Authors: H. Kohno, Norio Arai, T. Mabuchi, Masako Hirata, S. Takeda, Masanori Kohyama, M. Terauchi, M. Tanaka
Authors: Javier Sanchez, Jose Fullea, Carmen Andrade, Pedro de Andres
Abstract: Hydrogen embrittlement is believed to be one of the main reasons for cracking of structures under stress. High strength steels in these structures often include a ferritic core made of alpha-iron (body centered cubic lattice). We compute the interaction of atomic hydrogen with iron using first principles. The interstitial hydrogen can be placed in two high symmetry positions: octahedral and tetrahedral sites. Our calculations provide diffusion barriers between these sites. These barriers have been analyzed to understand the propagation of hydrogen through the iron lattice. We analyze how these barriers can be modified by the hydrogen concentration. The results show the main site for high and low hydrogen density and they show the diffusion coefficient variation by the hydrogen density.
Authors: Jian Feng Wan, Yan Qiong Fei, Jian Nong Wang
Abstract: ab-initio calculations on the interaction between the single-walled carbon nanotube (SWCN) and the Mg (0001) surface have been reported. It was found that the charge transfer from metal surfaces to the nanotubes takes place depending on both the electronic structures of the nanotubes and the work functions of the metal surfaces. The stable geometries for the nanotube between two consecutive objectives with C-Mg chemical bonds formed. The interaction energy in the most stable geometry is found to be CNT’s structural dependence. Concerning the electronic properties, the most stable structure showed a decrease in the density of states near the Fermi level due to the formation of C-Mg bonds enhancing the metallic character of the nanotube by the contact with the surface. The nature of the nanotube-interface interaction for nanotubes of larger diameters has been also discussed based on the calculated bond order.
Authors: Wei Xiong, Klara Asp Grönhagen, John Ågren, Malin Selleby, Joakim Odqvist, Qing Chen
Abstract: This work is dedicated to simulate the spinodal decomposition of Fe-Cr bcc (body centered cubic) alloys using the phase field method coupled with CALPHAD modeling. Thermodynamic descriptions have been revised after a comprehensive review of information on the Fe-Cr system. The present work demonstrates that it is impossible to reconcile the ab initio enthalpy of mixing at the ground state with the experimental one at 1529 K using the state-of-the-art CALPHAD models. While the phase field simulation results show typical microstructure of spinodal decomposition, large differences have been found on kinetics among experimental results and simulations using different thermodynamic inputs. It was found that magnetism plays a key role on the description of Gibbs energy and mobility which are the inputs to phase field simulation. This work calls for an accurate determination of the atomic mobility data at low temperatures.
Authors: Massimo Celino, Amelia Montone, Fabrizio Cleri, Annalisa Aurora, Daniele Mirabile Gattia, Simone Giusepponi, Marco Vittori Antisari
Abstract: Magnesium is one of the most promising materials for hydrogen storage due to its high capacity and low cost. Unfortunately, practical applications are for the moment limited by the slow kinetics and the high operating temperature. Nanostructuring magnesium hydride MgH2, generally by ball milling, introduces plastic deformations and catalysts that highly enhances the H2 absorption and desorption. However a fundamental understanding of the role played by catalysts and interfaces in MgH2 is still lacking. Microscopic characterization of MgH2-Mg system with and without heavy metal catalysts, is achieved by combining accurate SEM observations of samples after partial desorption process and atomic level ab-initio molecular dynamics simulations of MgH2-Mg interfaces. The experimental method is based on low voltage SEM observations of cross sectional powder samples, prepared by a new specific metallographic process. Identification of nucleation sites of the sorption reaction and their correlation with the presence of catalyst particles is achieved by suitable experimental conditions. Moreover ab-initio molecular dynamics clarifies the interplay of interfaces and the deformations induced during desorption by the presence of catalysts that are able to lower binding energies and free hydrogen atoms toward interfaces. Both approaches confirm and characterize the nucleation step in the catalysts driven phase transformation.
Authors: Simone Giusepponi, Massimo Celino
Abstract: Hydrogen desorption from hydride matrix is still an open field of research. Extensive abinitio molecular dynamics simulations are performed to characterize the desorption process at the interface MgH2-Mg. The numerical model succesfully repoduces the experimental desorption temperature for the hydride with and without Fe catalyst. Formation energies and work of adhesion are computed and linked to the desorption mechanism. Moreover a detailed analysis of the structural data reveals the role played by the catalysts in the lowering the desorption temperature.
Authors: Ben Hai Yu, Chao Xu, Dong Chen
Abstract: We report ab initio calculations of the structural, elastic and optical properties of the compound LaB6 as a function of pressure. The computation is based on the density functional theory in combination with the generalized gradient approximation functional. The calculated lattice constants and elastic moduli are compared with the theoretical results and a good agreement is found. LaB6 can retain its mechanical stability in the pressure range of 0-20GPa. Besides, the frequency-dependent dielectric function, absorption coefficient and loss function of LaB6 are also obtained. The calculated static dielectric function is 8.8 at 0GPa and 5GPa. The computed results should be testified by experiments.
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