Molecular dynamics investigation of oxygen vacancy diffusion in rutile.
Molecular dynamics investigation of oxygen vacancy diffusion in rutile.
复制标题
DOI：
10.1039/b502507a
复制
发表时间：
2005
期刊：
影响因子：
--
通讯作者：
K. Jug;N. N. Nair-N.;T. Bredow
中科院分区：
文献类型：
--
作者：
K. Jug;N. N. Nair-N.;T. Bredow
采用半经验分子轨道方法MSINDO，用Born-Oppenheimer分子动力学方法研究了金红石中氧空位的扩散。模拟了氧空位从金红石（110）表面向体相的迁移。采用金属间化合物技术加速扩散过程。由此得到了扩散过程的过渡态结构和活化能。速率常数和扩散过程的时间尺度估计不同温度下使用计算的活化能。结果发现，体中的空位比表面上的空位更不稳定。讨论了在实验条件下氧空位扩散的可行性。
Oxygen vacancy diffusion in rutile was studied by Born-Oppenheimer molecular dynamics techniques in the framework of the semiempirical molecular orbital method MSINDO. Migration of an oxygen vacancy from the rutile (110) surface towards the bulk was simulated. The metadynamics technique was employed to accelerate the diffusion processes. In this way, transition state structures and activation energies for the diffusion processes were obtained. Rate constants and the time scale of diffusion processes were estimated for different temperatures using the calculated activation energy. It was found that the vacancies in the bulk are less stable than on the surface. The feasibility of oxygen vacancy diffusion under experimental conditions is discussed.