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

Autori
Mohaček Grošev, Vlasta ; Kirin, Davor

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Book of Abstracts / W. Andreoni, G. Ciccotti, P. Nielaba, B. Smit, R. Vuillemier - Konstanz : Universitaet Konstanz, 2008, 201-201

Skup
Conference on Molecular Simulations in Biosystems and materials Science

Mjesto i datum
Konstanz, Njemačka, 02.04.2008. - 05.04.2008

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
simulacija molekulske dinamike; cirkonijev titanat; DLPOLY
(molecular deynamics simulation; zirconium titanate; DLPOLY)

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

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