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Calculation of ZrTiO4 low temperature crystal structures by molecular dynamics and DFT (CROSBI ID 549208)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija

Mohaček Grošev, Vlasta ; Kirin, Davor Calculation of ZrTiO4 low temperature crystal structures by molecular dynamics and DFT // Book of Abstracts / W. Andreoni, G. Ciccotti, P. Nielaba, B. Smit, R. Vuillemier (ur.). Konstanz: Universitaet Konstanz, 2008. str. 201-201

Podaci o odgovornosti

Mohaček Grošev, Vlasta ; Kirin, Davor

engleski

Calculation of ZrTiO4 low temperature crystal structures by molecular dynamics and DFT

Zirconium titanate ZrTiO4 is used in ceramic capacitors and for frequency-stable oscillators in GHz range. it has high dielectric constant, and a high Q value. At elevated temperatures above 1200 deg. C equimolar mixture of ZrO2 and TiO2 crystallizes in Pbcn space group with general formula MO2, with M=(Zr+Ti)/2, and Z=4. The disordered structure gradually transforms into Zr5Ti7O24 form, tripling the a length of the unit cell, with possibility of several incommensurate phases. The path of transformation has crucial influence on the ending structure at low temperatures, and the phase diagram of ZrO2 and TiO2 solid solutions is extremely complex. Several periodic structures were examined using molecular dynamics DLPOLY package and ABINIT program as precursors for modulated structures.

molecular deynamics simulation; zirconium titanate; DLPOLY

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Podaci o prilogu

201-201.

2008.

objavljeno

Podaci o matičnoj publikaciji

Book of Abstracts

W. Andreoni, G. Ciccotti, P. Nielaba, B. Smit, R. Vuillemier

Konstanz: Universitaet Konstanz

Podaci o skupu

Conference on Molecular Simulations in Biosystems and materials Science

poster

02.04.2008-05.04.2008

Konstanz, Njemačka

Povezanost rada

Fizika