Effect of high pressures and high temperatures on the structure of nanostructured titanium monoxide

被引：0

作者：

Valeeva, A. A. ^{[1
,2
]}

Kostenko, M. G. ^{[1
]}

Pfitzner, A. ^{[3
]}

Rempel, A. A. ^{[1
,2
]}

机构：

[1] Inst Solid State Chem UB RAS, 91 Pervomaiskaya St, Ekaterinburg 620990, Russia

[2] Ural Fed Univ, 91 Mira St, Ekaterinburg 620002, Russia

[3] Regensburg Univ, Inst Inorgan Chem, Regensburg, Germany

来源：

NANOSYSTEMS-PHYSICS CHEMISTRY MATHEMATICS | 2018年 / 9卷 / 04期

基金：

俄罗斯科学基金会;

关键词：

nanostructured titanium monoxide; structural vacancy; nonstoichiometry; high pressure; high temperature; phase transition; electronic structure;

D O I：

10.17586/2220-8054-2018-9-4-544-548

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The structure of nanostructured titanium monoxide TiO0.98 containing structural vacancies in two sublattices simultaneously has been modified via thermobaric annealing. Analysis of the experimental data on thermobaric synthesis of nanostructured TiO0.98 with cubic B1 type structure at temperatures 573 - 2273 K and pressure 6 GPa revealed that a transition from the cubic B1 (sp. gr. Fm (3) over barm) phase to the trigonal Ti2O3 (sp. gr. R (3) over barc) phase takes place in the nanostructured monoxide as a result of high pressures and high temperatures. The first-principle calculations of the cohesive energy and electronic structure show that the trigonal phase with space group R (3) over barc is energetically favorable compared to the cubic phase of the same composition TiO3/2 and the orthorhombic ordered Ti2O3 (sp. gr. Immm) phase.

引用

页码：544 / 548

页数：5

共 30 条

[1] PHASE ANALYSIS STUDIES ON THE TITANIUM-OXYGEN SYSTEM [J].

ANDERSSON, S ;

COLLEN, B ;

KUYLENSTIERNA, U ;

MAGNELI, A .

ACTA CHEMICA SCANDINAVICA, 1957, 11 (10) :1641-1652

[2] ELECTRICAL AND MAGNETIC PROPERTIES OF TIO AND VO [J].

BANUS, MD ;

REED, TB ;

STRAUSS, AJ .

PHYSICAL REVIEW B, 1972, 5 (08) :2775-&

[3]

Banus MD, 1970, CHEM EXTENDED DEFECT, P488

[4]

Fujimura T., 1989, HIGH PRESSURE RES, V1, P213

[5] QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials [J].

Giannozzi, Paolo ;

Baroni, Stefano ;

Bonini, Nicola ;

Calandra, Matteo ;

Car, Roberto ;

Cavazzoni, Carlo ;

Ceresoli, Davide ;

Chiarotti, Guido L. ;

Cococcioni, Matteo ;

Dabo, Ismaila ;

Dal Corso, Andrea ;

de Gironcoli, Stefano ;

Fabris, Stefano ;

Fratesi, Guido ;

Gebauer, Ralph ;

Gerstmann, Uwe ;

Gougoussis, Christos ;

Kokalj, Anton ;

Lazzeri, Michele ;

Martin-Samos, Layla ;

Marzari, Nicola ;

Mauri, Francesco ;

Mazzarello, Riccardo ;

Paolini, Stefano ;

Pasquarello, Alfredo ;

Paulatto, Lorenzo ;

Sbraccia, Carlo ;

Scandolo, Sandro ;

Sclauzero, Gabriele ;

Seitsonen, Ari P. ;

Smogunov, Alexander ;

Umari, Paolo ;

Wentzcovitch, Renata M. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (39)

[6] Orientation domains in vacancy-ordered titanium monoxide [J].

Guo, Cong ;

Jia, Shuangfeng ;

Meng, Weiwei ;

Zheng, He ;

Jin, Lei ;

Liu, Yong ;

Shi, Jing ;

Wang, Jianbo .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2013, 69 :589-594

[7] Diffraction of Electrons in the CubicTi5O5 Superstructure of Titanium Monoxide [J].

Gusev, A. I. ;

Valeeva, A. A. .

JETP LETTERS, 2012, 96 (06) :364-369

[8]

Gusev A.I., 2001, DISORDER ORDER STRON

[9] Ordered orthorhombic phases of titanium monoxide [J].

Gusev, AI .

JETP LETTERS, 2001, 74 (02) :91-95

[10]

Hall W. H., 1954, P PHYS SOC LOND B, V64, P937

← 1 2 3 →