Bond-switching mechanism for the zircon-scheelite phase transition

被引：35

作者：

Smirnov, M. B. ^{[1
]}

Mirgorodsky, A. P. ^{[2
]}

Kazimirov, V. Yu. ^{[3
,4
]}

Guinebretiere, R. ^{[2
]}

机构：

[1] St Petersburg State Univ, Fock Inst Phys, St Petersburg 194508, Russia

[2] ENSCI, Lab Sci Procedes Ceram & Traitements Surface, UMR 6638, F-87065 Limoges, France

[3] Joint Inst Nucl Res, Dubna 141980, Russia

[4] Univ Virginia, Dept Phys, Charlottesville, VA 22904 USA

来源：

PHYSICAL REVIEW B | 2008年 / 78卷 / 09期

关键词：

D O I：

10.1103/PhysRevB.78.094109

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The stress-induced zircon-scheelite phase transition is theoretically studied by means of ab initio and shell-model calculations. It is shown that this phase transition may originate from shear elastic strains which bring together the structures of both phases and draw them unstable against the SiO4- tetrahedron rotations necessary for direct and inverse conversions. As a result, a structural catastrophe occurs within the ZrO8 polyhedrons: part of the Zr-O bonds disrupts and new ones form. Such a "bond switching" is crucial for the first-order reconstructive character of the transition which, according to this study, would proceed via the D-4h(19)-D-2h(24)-C-2h(6)-C-4h(6) symmetry group succession.

引用

页数：11

共 26 条

[11] Experimental shock deformation in zircon: a transmission electron microscopic study [J].

Leroux, H ;

Reimold, WU ;

Koeberl, C ;

Hornemann, U ;

Doukhan, JC .

EARTH AND PLANETARY SCIENCE LETTERS, 1999, 169 (3-4) :291-301

[12] Crystal structural phase transition in CaCrO4 under high pressure [J].

Long, YW ;

Yang, LX ;

You, SJ ;

Yu, Y ;

Yu, RC ;

Jin, CQ ;

Liu, J .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2006, 18 (08) :2421-2428

[13] Structure and stability of ZrSiO4 under hydrostatic pressure [J].

Marques, M. ;

Florez, M. ;

Recio, J. M. ;

Gerward, L. ;

Olsen, J. Staun .

PHYSICAL REVIEW B, 2006, 74 (01)

[14]

Mirgorodsky A., 1994, Ferroelectrics, V159, P139, DOI 10.1080/00150199408007562

[15] Lattice dynamics calculations and phonon dispersion measurements of zircon, ZrSiO4 [J].

Mittal, R ;

Chaplot, SL ;

Parthasarathy, R ;

Bull, MJ ;

Harris, MJ .

PHYSICAL REVIEW B, 2000, 62 (18) :12089-12094

[16] Phase transition of zircon at high P-T conditions [J].

Ono, S ;

Funakoshi, K ;

Nakajima, Y ;

Tange, Y ;

Katsura, T .

CONTRIBUTIONS TO MINERALOGY AND PETROLOGY, 2004, 147 (04) :505-509

[17] PRESSURE-DEPENDENCE OF ELASTIC-CONSTANTS OF NONMETAMICT ZIRCON [J].

OZKAN, H ;

JAMIESON, JC .

PHYSICS AND CHEMISTRY OF MINERALS, 1978, 2 (03) :215-224

[18] Theory of systematic absence of NaCl-type (β-Sn-type) high pressure phases in covalent (ionic) semiconductors [J].

Ozolins, V ;

Zunger, A .

PHYSICAL REVIEW LETTERS, 1999, 82 (04) :767-770

[19] NEWLY OBSERVED HIGH PRESSURE TRANSFORMATIONS IN MN3O4, CAAL2O4, AND ZRSIO4 [J].

REID, AF ;

RINGWOOD, AE .

EARTH AND PLANETARY SCIENCE LETTERS, 1969, 6 (03) :205-&

[20] Unifying description of the wurtzite-to-rocksalt phase transition in wide-gap semiconductors:: The effect of d electrons on the elastic constants -: art. no. 035214 [J].

Saitta, AM ;

Decremps, F .

PHYSICAL REVIEW B, 2004, 70 (03) :035214-1

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