Repositório Digital

A- A A+

Compression mechanism and pressure-induced amorphization of [upsilon]-ZrW/sub 2/O/sub 8/

.

Compression mechanism and pressure-induced amorphization of [upsilon]-ZrW/sub 2/O/sub 8/

Mostrar registro completo

Estatísticas

Título Compression mechanism and pressure-induced amorphization of [upsilon]-ZrW/sub 2/O/sub 8/
Autor Figueiredo, Camila Araújo de
Catafesta, Jadna
Zorzi, Janete Eunice
Souza, Leonardo Salvador
Baumvol, Israel Jacob Rabin
Gallas, Marcia Russman
Jornada, Joao Alziro Herz da
Perottoni, Claudio Antonio
Abstract The structure of [upsilon]-ZrW2O8 has been optimized at zero pressure and also at V/V0=0.97 by means of density functional theory calculations using the B3LYP functional. As previously found for [upsilon]-ZrW2O8, tungsten polyhedra are stiffer than zirconium octahedra in -ZrW2O8. However, contrary to what has been found for [upsilon]-ZrW2O8, all first coordination polyhedra in the phase are less compressible than the unit cell. Volume reduction in [upsilon]-ZrW2O8 is, thus, mainly accomplished by polyhedral tilting. Upon pressure increase, the distance between the terminal oxygen and W atoms from the nearest polyhedra decreases by as much as 3.66% for the pair O101-W6 . Accordingly, a further reduction in the zirconium tungstate molar volume with the high-pressure transition to the amorphous phase should bring several oxygen atoms within the threshold of bond formation to W. O 1s photoelectron spectra provide further experimental evidence on the formation of additional W-O bonds in amorphous zirconium tungstate. These new W-O bonds should enable the metastable retention of the amorphous phase upon pressure release.
Contido em Physical review. B, Condensed matter and materials physics. Woodbury. Vol. 76, no. 18 (Nov. 2007), 184201 7p.
Assunto Fisica da materia condensada
Origem Estrangeiro
Tipo Artigo de periódico
URI http://hdl.handle.net/10183/104512
Arquivos Descrição Formato
000624129.pdf (4.344Mb) Texto completo (inglês) Adobe PDF Visualizar/abrir

Este item está licenciado na Creative Commons License

Este item aparece na(s) seguinte(s) coleção(ões)


Mostrar registro completo

Percorrer



  • O autor é titular dos direitos autorais dos documentos disponíveis neste repositório e é vedada, nos termos da lei, a comercialização de qualquer espécie sem sua autorização prévia.
    Projeto gráfico elaborado pelo Caixola - Clube de Criação Fabico/UFRGS Powered by DSpace software, Version 1.8.1.