Search results for "methods"

Metal−Metal Bonding and Metallic Behavior in Some ABO2 Delafossites

1998

We present results of ab initio band structure calculations on some ABO2 delafossite oxides that have both the A and B sites occupied by transition metals. This class of materials includes insulators as well as some of the most conducting oxides. The calculations have been performed in order to understand the nature of the metallic and insulating states and the extensive metal−metal bonding displayed by these materials. The effect of polytypism on the electronic structure is examined. Among the interesting aspects of the electronic structure of these materials are the contributions from both A and B atoms to states near the Fermi energy and the highly disperse nature of bands derived from t…

Oxidation of pentan-2-ol -Part II: Experimental and modeling study

2021

International audience; The oxidation of pentan-2-ol was investigated at high-pressure in a jet-stirred reactor and in a shock tube. Experiments in the JSR were carried out at 10 atm, between 500-1180 K, for five different equivalence ratios of = 0.35, 0.5, 1, 2, 4 and 1000 ppm of fuel, at a constant residence time of 0.7 s. Reactant, product and intermediate species mole fractions were quantified using Fourier transform infrared spectrometry (FTIR) and gas chromatography (GC). Ignition delay times were measured for pentan-2-ol/O 2 mixtures in argon in a shock tube at 20 and 40 bar, in a temperature range of 1070-1460 K and for equivalence ratios of = 0.5, 1 and 2. Ignition delay times of a…

Metallization of the Na 14 Cl 13 Cluster

1994

The structure and energetics of multiple-excess-electron alkali halide clusters Na14Cl14-n, (1 ≤ n ≤ 6) is studied by ab initio calculations using norm-conserving pseudopotentials and local-spin-density-functional theory. Analysis of various electronic properties (Kohn-Sham one-electron eigenvalue spectra, ionization potentials, participation ratios of Kohn-Sham orbitals), as well as multiple F-center formation energies, suggests that these clusters can be characterized as Nan(NaCl)14-n having a "phase-separated" metallic part NaI. The Na14Cl9 (or Na14Cl9+) cluster exhibits a face (surface) segregated metallic Na5 (Na5+) overlayer, the stability of which is demonstrated by a molecular-dynam…

Ab initiocalculations of theFcenters in MgF2bulk and on the (001) surface

2012

We present and discuss the results of atomic and electronic structure calculations of the F centers in MgF2 bulk and on the (001) surface. The calculations are based on the B3PW Hartree–Fock and density functional theory hybrid exchange-correlation functional. Most of the electronic density of a missing fluorine ion is localized in the bulk vacancy and a little bit less—in a surface vacancy. It is shown that the electronic F center is a deep donor. The lattice distortion and defect formation energy on the neutral (001) surface and in the bulk are also compared.

Adsorption of CO and N 2 molecules at the surface of solid water. A grand canonical Monte Carlo study

2020

International audience; The adsorption of carbon monoxide and nitrogen molecules at the surface of four forms of solid water is investigated by means of grand canonical Monte Carlo simulations. The trapping ability of crystalline Ih and low-density amorphous ices, along with clathrate hy-drates of structures I and II, are compared at temperatures relevant for astrophysics. It is shown that, when considering a gas phase that contains mixtures of carbon monoxide and nitrogen, the trapping of carbon monoxide is favored with respect to that of nitrogen at the surface of all solids, irrespective of the temperature. The results of the calculations also indicate that some amounts of molecules can …

Impact of point defects on the elastic properties of BaZrO3: Comprehensive insight from experiments and ab initio calculations

2018

Abstract Acceptor doped BaZrO3 is the prototype of proton conducting perovskites which are of strong interest as electrolytes for intermediate temperature fuel cells. Elastic properties of both dry and hydrated Y-doped BaZrO3 (1.5–17 mol% Y) were determined using ultrasound time of flight (TOF) measurements, and complemented by ab initio calculations which allow for an analysis of the different contributions. The experimental and theoretical findings are consistent and reveal a strong decrease of the Young's, shear and bulk moduli upon increasing dopant concentration. This decrease is attributed to a combined effect of (i) macroscopic lattice chemical expansion mainly caused by differing io…

Texture Effects on Zircaloy Oxidation : Experiment and Simulation

2002

Transport properties of heterogeneous materials. Combining computerised X-ray micro-tomography and direct numerical simulations

2009

Feasibility of a method for finding flow permeability of porous materials, based on combining computerised X-ray micro-tomography and numerical simulations, is assessed. The permeability is found by solving fluid flow through the complex 3D pore structures obtained by tomography for actual material samples. We estimate overall accuracy of the method and compare numerical and experimental results. Factors contributing to uncertainty of the method include numerical error arising from the finite resolution of tomographic images and the rather small sample size available with the present tomographic techniques. The total uncertainty of computed values of permeability is, however, not essentiall…

Mechanical properties of Macadamia nutshell powder and PLA bio-composites

2016

AbstractA study on the mechanical properties of Macadamia nutshell powder/PLA bio-composites is presented in this paper. The effects of powder weight content, powder condition and processing methods are investigated with the aid of Design of Experiments. It is shown from the results that both the stiffness and strength are dependent on the weight content of Macadamia nutshell powders. The elastic modulus increases 9.8% when the Macadamia nutshell powder content is 40%. Both flexural and tensile strengths decrease with increasing Macadamia nutshell powder content. On average, when the Macadamia nutshell powder content is 40%, the decreases in the flexural and tensile strengths are 42 and 63%…

Optimisation of TA6V alloy surface laser texturing using an experimental design approach

2008

International audience; Active surfaces of plastic injection moulds are nowadays textured using classical techniques (chemical etching or EDM). Replacement of these technologies by a laser technology introduces a big flexibility: absence of mechanical contact with the tool, decrease of the effluent's volume and a big machining precision, even in the case of the complex forms as injection moulds for example. This paper reports the experimental study of the surface laser texturing of TA6V alloy. The influence of the operating factors on the laser texturing process has been studied using two experimental approaches: Taguchi methodology and response surface methodology (RSM). Empirical models h…