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Modulated Phase (modulated + phase)

Distribution by Scientific Domains
Chemistry75%

Selected Abstracts

A TEM study on ZrO2 -rich phases in the quasibinary system ZrO2 -Zr3N4: Comparison between fast and slowly cooled samples

CRYSTAL RESEARCH AND TECHNOLOGY, Issue 3 2005
A. T. Tham
Abstract A thorough comparison between the slowly and fast cooled ,,-type oxynitrides of zirconium has been carried out by means of transmission electron microscopy. This work aims at detecting and analyzing the so-called "modulated" ,, phase, which has been involved in the introduction of ordered anion vacancies through nitridation of zirconia. The gained information from the occurrence of such a modulated phase and the manner, in what it appears, do support the suggested structure model, which had been developed in early works in order to get a better understanding of the typical phase transitions in zirconium oxynitrides. (© 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]

Ternary fluorides BaMF4 (M = Zn, Mg and Mn) at low temperatures

ACTA CRYSTALLOGRAPHICA SECTION B, Issue 5 2009
Jose Maria Posse
Ternary fluorides BaMF4 (M = Zn, Mg, Mn) have been studied in the temperature range from 300 to 10,K using synchrotron and laboratory powder and single-crystal diffraction. The first two compounds are stable down to 10,K, while the third one undergoes a phase transition to an incommensurately modulated structure at approximately 250,K. The modulated phase is stable down to 10,K. The magnetic anomalies at 45 and 27,K observed previously in BaMnF4 are exclusively reflected in the behavior of the , component of the q vector, which assumes an irrational value of approximately 0.395,Å,1 at the temperature corresponding to the onset of the magnetic ordering and then stays constant down to 10,K. Mn,Mn distances do not indicate any structural response to the magnetic ordering. The formation of the modulated phase can be explained on the basis of simple geometrical criteria. The incorporation of the large Mn cation in the octahedral sheets implies an increase of the cavity in which the Ba ion is incorporated. This leads to the formation of the modulated structure to adapt the coordination sphere around Ba in such a way that the bond-valence sums can be kept close to the ideal value of two. With further lowering of the temperature, the charge balance around the Ba ion requires an increasingly anharmonic character of the modulation function of Ba, until finally at 10,K a crenel-like shape is assumed for the modulation of this atom. [source]

Molecular dynamics investigations of modulated phases in organic materials

ACTA CRYSTALLOGRAPHICA SECTION A, Issue 1 2005
Yuansheng Pan
In order to apply the molecular dynamics (MD) method to simulate modulated phases in organic materials, a compensating external pressure tensor is proposed to compensate for the deficiencies of the force field applied in the simulation. MD can well reproduce modulated phases that have been measured by diffraction. Mechanisms of incommensurate modulation are revealed from the simulations. Details of the structures relating to the origins and mechanisms giving rise to the formation of modulated phases are presented. [source]