Search results for " refinement"

Fine-Mesh Numerical Simulations for 2D Riemann Problems with a Multilevel Scheme

2001

The numerical simulation of physical problems modeled by systems of conservation laws can be difficult due to the occurrence of discontinuities and other non-smooth features in the solution.

Adaptive mesh refinement techniques for high-order shock capturing schemes for multi-dimensional hydrodynamic simulations

2006

The numerical simulation of physical phenomena represented by non-linear hyperbolic systems of conservation laws presents specific difficulties mainly due to the presence of discontinuities in the solution. State of the art methods for the solution of such equations involve high resolution shock capturing schemes, which are able to produce sharp profiles at the discontinuities and high accuracy in smooth regions, together with some kind of grid adaption, which reduces the computational cost by using finer grids near the discontinuities and coarser grids in smooth regions. The combination of both techniques presents intrinsic numerical and programming difficulties. In this work we present a …

Structural Modifications of Rb<sub>3</sub>RE(PO<sub>4</sub>)<sub>2</sub> Phases (RE = La, Gd, Y)

2001

Cation Distribution in Ferrites with Spinel Structure Measured by Anomalous Powder Diffraction

1998

The Influence of User-Selected Models on the Results of the Rietveld Refinement of the LaOCl Structure

1998

ChemInform Abstract: Crystal Structure and Magnetic Properties of α-Mn(H2PO2)2× H2O.

2010

Abstract The crystal structure of α-Mn(H2PO2)2·H2O has been refined from X-ray powder diffraction data. The cell is monoclinic (space group P21/c, Z − 4) with α = 7.8601(3) A , b = 7.4411(3) A , c = 10.7717(4) A and β = 102.859(2)°. The structure was refined with the Rietveld refinement principles, using as starting model the parameters of the presumably isostructural compound Zn(H2PO2)2·H2O. The structure can be described as being formed by dimeric entities Mn2O2 of edge-sharing manganese octahedra. Each group is linked through Mn-O-P-O-Mn bridges to four other groups, resulting in a three-dimensional network. The thermal variation in the susceptibility shows a sharp peak at T = 6.5 K and …

Powder X-ray diffraction data for potassium silver thiocyanate, AgK(SCN)2 and dipotassium silver thiocyanate, AgK2(SCN)3

2002

Previously unpublished powder X-ray diffraction data for potassium silver thiocyanate, AgK(SCN)2 and dipotassium silver thiocyanate, AgK2(SCN)3 are presented. F30 values for AgK(SCN)2 and AgK2(SCN)3 are 80(0.0075, 50) and 53(0.0089, 63), respectively. The Rietveld refinement of the patterns is also performed. For AgK(SCN)2Rp=6.98, Rwp=11.84, and RBragg=2.9. For AgK2(SCN)3Rp=7.22, Rwp=10.79, and RBragg=5.0.

Compressibility Systematics of Calcite-Type Borates: An Experimental and Theoretical Structural Study on ABO(3) (A = Al, Sc, Fe, and In)

2014

The structural properties of calcite-type orthoborates ABO(3) (A = Al, Fe, Sc, and In) have been investigated at high pressures up to 32 GPa. They were studied experimentally using synchrotron powder X-ray diffraction and theoretically by means of ab initio total-energy calculations. We found that the calcite-type structure remains stable up to the highest pressure explored in the four studied compounds. Experimental and calculated static geometries (unit-cell parameters and internal coordinates), bulk moduli, and their pressure derivatives are in good agreement. The compressibility along the c axis is roughly three times that along the a axis. Our data clearly indicate that the compressibi…

Discovery of new boron-rich chalcogenides: Orthorhombic B6X (X=S, Se)

2020

The authors thank T. Chauveau (LSPM) for help with Rietveld analysis, A. Jamali (LRCS) for assistance with SEM measurements, and Drs. Y. Tange (SPring-8) and N. Guignot (SOLEIL) for help in synchrotron experiments that were carried out during beamtimes allocated to proposals 2017A1047 & 2018A1121 at SPring-8 and proposal 20170092 at SOLEIL. Ab initio calculations have been performed using Rurik and Arkuda supercomputers. This work was financially supported by the European Union’s Horizon 2020 Research and Innovation Programme under Flintstone2020 project (grant agreement No. 689279). Z.W. thanks the National Science Foundation of China (grant No. 11604159). A.R.O. thanks the Russian Ministr…

New insight into δ-Pu alloy oxidation kinetics highlighted by using in-situ X-ray diffraction coupled with an original Rietveld refinement method

2018

Abstract The reactivity of a δ-Pu alloy was studied under dry oxygen at different temperatures. Phase analysis has shown the presence of α-and β-Pu2O3, PuO2, as well as the destabilisation of the δ-phase. The oxidation kinetics were studied using in-situ X-ray diffraction coupled with an original method of Rietveld refinement enabling an individual monitoring of the growth of each oxide. The results have evidenced a parabolic stage resulting from the thickening of the α-Pu2O3 layer, in which a compressive stress state develops. This stage is followed by the linear growth of a porous PuO2 scale.