Structural and Thermodynamic Properties of Some Defects in SnO2

被引：0

作者：

Ntimane, J. N. ^{[1
]}

Mosuang, T. E. ^{[1
]}

Rammutla, K. E. ^{[1
]}

机构：

[1] Univ Limpopo, Dept Phys & Geol, ZA-0727 Sovenga, South Africa

来源：

2013 INTERNATIONAL CONFERENCE ON ADVANCED NANOMATERIALS AND EMERGING ENGINEERING TECHNOLOGIES (ICANMEET) | 2013年

关键词：

Tin-dioxide; Anatase; Rutile; Transition temperature; Thermal expansion; Specific heat; SURFACE-STRUCTURE; STATES;

D O I：

暂无

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

Different forms of tin-dioxide (SnO2) ceramic have been thoroughly studied in recent years because of its potential in sensing and fuel cells. The current findings used classical molecular dynamics simulations focused on the role of defects in tin-dioxide. The total energy of the NPT hoover ensemble at various temperatures has been calculated in order to determine the effects of oxygen vacancy and Ti substitutional defect in tin-dioxide. The results obtained suggest that Ti defect tends to lower the energy of the anatase tin-dioxide with increasing temperature. The radial distribution functions and the volume-temperature plots of the structures suggest the transformation of anatase to rutile tin-dioxide around 3000 K.

引用

页码：286 / 289

页数：4

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