Abstract
The anharmonic one-particle potential (OPP) parameters of rutile (TiO 2) have been directly determined by least-squares refinement of the nuclear-density distribution, which is obtained by the maximum-entropy method (MEM) analysis using neutron powder-diffraction data. In order to construct an appropriate OPP model, the mean-square displacements of the MEM nuclear density are calculated and compared with that of OPP. From this comparison, it is concluded that the effective orders of OPP are fourth for the Ti atom and third for the O atom, respectively. Six fourth-order and three third-order anharmonic parameters were determined for the Ti and O atoms. No correlation problems between parameters were encountered in the analysis.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.