一种新型高压二氧化钛多晶型物的实验与理论鉴定

Experimental and theoretical identification of a new high-pressure TiO2 polymorph.

作者信息

Dubrovinskaia N A, Dubrovinsky L S, Ahuja R, Prokopenko V B, Dmitriev V, Weber H P, Osorio-Guillen J M, Johansson B

机构信息

Bayerisches Geoinstitut, Universität Bayreuth, D-95440 Bayreuth, Germany.

出版信息

Phys Rev Lett. 2001 Dec 31;87(27 Pt 1):275501. doi: 10.1103/PhysRevLett.87.275501. Epub 2001 Dec 7.

DOI:10.1103/PhysRevLett.87.275501

PMID:11800890

Abstract

Our combined theoretical and experimental investigations have led to the discovery of a new polymorph of titanium dioxide, where titanium is seven-coordinated to oxygen in the orthorhombic OI ( Pbca) structure. The zero-pressure bulk modulus of the new phase measured in the pressure range 19 to 36 GPa is 318(3) GPa. We demonstrate that the group IVa dioxides (TiO2, ZrO2, HfO2) on compression at ambient temperature all follow the common path: rutile -->alpha-PbO2-type --> baddeleyite-type (MI) --> orthorhombic OI (Pbca) structure --> cotunnite-type (OII).

摘要

我们通过理论与实验相结合的研究，发现了一种新的二氧化钛多晶型物，在正交OI（Pbca）结构中钛与氧形成七配位。在19至36吉帕压力范围内测得的新相零压体积模量为318(3)吉帕。我们证明，在室温下压缩时，IVa族二氧化物（TiO₂、ZrO₂、HfO₂）均遵循共同路径：金红石型→α-PbO₂型→斜锆石型（MI）→正交OI（Pbca）结构→方钍石型（OII）。