INFIQC 05475
INSTITUTO DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Unidad Ejecutora - UE
artículos
Título:
Improvement in determining the crystal structure of inorganic compounds using powder diffraction data
Autor/es:
LUIS REINAUDI; EZEQUIEL P. M. LEIVA; RAÚL E. CARBONIO
Revista:
POWDER DIFFRACTION
Editorial:
ICDD
Referencias:
Lugar: Newtown Township; Año: 2008 vol. 23 p. 300 - 306
ISSN:
0885-7156
Resumen:
A new way of incorporating powder diffraction data into a cost function to predict the crystallinestructure of inorganic solids is proposed. This approach was applied to the following series of compounds: cubic SrTiO3, tetragonal NaNbO3, TiO2 (anatase), tetragonal CaTiO3, and hexagonal BaTiO3. A tremendous increase in the efficiency of obtaining the correct structure is achieved when a cost function based upon this new approach is applied to these problems.
