High-pressure crystallisation of TiO2 nanoparticles

被引：0

作者：

Sayle, Dean C. ^{[1
]}

Sayle, Thi X. T. ^{[1
]}

机构：

[1] Cranfield Univ, Def Acad United Kingdom, Swindon, Wilts, England

来源：

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE | 2007年 / 4卷 / 02期

关键词：

molecular dynamics; nucleation; growth; microstructure; polymorph; interface;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The full atomistic structure of a TiO2 nanocrystal, about 7 nm in diameter and comprising 16,000 atoms, has been generated using simulated melting and crystallisation, performed under high-pressure. Specifically, the nanoparticle was heated to 6000 K after which the molten nanoparticle was crystallised at 2000 K under 20 GPa pressure. The resulting nanocrystal comprises rutile- and alpha-PbO2-structured domains (alpha-PbO2 has been identified experimentally as a high-pressure phase of TiO2) expresses (111), (010), (001), and (110) surfaces facilitating a polyhedral morphology and includes grain-boundaries and grain-junction. Molecular graphics images of the various microstructural features are presented together with snapshots of the crystallisation.

引用

页码：299 / 308

页数：10

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