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

[1] Orthorhombic intermediate state in the zinc blende to rocksalt transformation path of SiC at high pressure [J].

Catti, M .

PHYSICAL REVIEW LETTERS, 2001, 87 (03) :35504-1

[2] First-principles Landau potential for the rocksalt to KOH to TlI-type phase transitions of AgI [J].

Catti, Michele .

PHYSICAL REVIEW B, 2006, 74 (17)

[3] Phonon dispersion relations, phase transitions, and thermodynamic properties of ZrSiO4:: Inelastic neutron scattering experiments, shell model, and first-principles calculations [J].

Chaplot, SL ;

Pintschovius, L ;

Choudhury, N ;

Mittal, R .

PHYSICAL REVIEW B, 2006, 73 (09)

[4] Ab initio studies of phonon softening and high-pressure phase transitions of α-quartz SiO2 [J].

Choudhury, N ;

Chaplot, SL .

PHYSICAL REVIEW B, 2006, 73 (09)

[5] Modeling the structure of zircon (ZrSiO4):: empirical potentials, ab initio electronic structure [J].

Crocombette, JP ;

Ghaleb, D .

JOURNAL OF NUCLEAR MATERIALS, 1998, 257 (03) :282-286

[6] NORM-CONSERVING PSEUDOPOTENTIALS [J].

HAMANN, DR ;

SCHLUTER, M ;

CHIANG, C .

PHYSICAL REVIEW LETTERS, 1979, 43 (20) :1494-1497

[7] Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals [J].

Hammer, B ;

Hansen, LB ;

Norskov, JK .

PHYSICAL REVIEW B, 1999, 59 (11) :7413-7421

[8]

KNITTLE E, 1993, AM MINERAL, V78, P245

[9] STRUCTURAL CONSIDERATIONS ON THE MECHANISM OF THE SHOCK-INDUCED ZIRCON SCHEELITE TRANSITION IN ZRSIO4 [J].

KUSABA, K ;

YAGI, T ;

KIKUCHI, M ;

SYONO, Y .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1986, 47 (07) :675-679

[10] SHOCK BEHAVIOR OF ZIRCON - PHASE-TRANSITION TO SCHEELITE STRUCTURE AND DECOMPOSITION [J].

KUSABA, K ;

SYONO, Y ;

KIKUCHI, M ;

FUKUOKA, K .

EARTH AND PLANETARY SCIENCE LETTERS, 1985, 72 (04) :433-439

← 1 2 3 →