Institute of Materials in Electrical Engineering and Information Technology, RWTH Aachen University, Aachen, Germany.
J Phys Condens Matter. 2012 Dec 5;24(48):485002. doi: 10.1088/0953-8984/24/48/485002. Epub 2012 Oct 22.
A classical force-field model with partial ionic charges was applied to study the behaviour of oxygen vacancies in the perovskite oxide strontium titanate (SrTiO(3)). The dynamical behaviour of these point defects was investigated as a function of temperature and defect concentration by means of molecular dynamics (MD) simulations. The interaction between oxygen vacancies and an extended defect, here a Σ3(111) grain boundary, was also examined by means of MD simulations. Analysis of the vacancy distribution revealed considerable accumulation of vacancies in the envelope of the grain boundary. The possible clustering of oxygen vacancies in bulk SrTiO(3) was studied by means of static lattice calculations within the Mott-Littleton approach. All binary vacancy-vacancy configurations were found to be energetically unfavourable.
采用经典的带部分离子电荷的力场模型研究钙钛矿氧化物钛酸锶（SrTiO(3)）中氧空位的行为。通过分子动力学（MD）模拟，研究了这些点缺陷在温度和缺陷浓度变化时的动力学行为。还通过 MD 模拟研究了氧空位与扩展缺陷（这里是Σ3(111)晶界）之间的相互作用。空位分布的分析表明，在晶界的包络中存在大量的空位聚集。通过莫特-利特尔顿方法在静态晶格计算中研究了 SrTiO(3)体相中的氧空位可能的聚集。发现所有二元空位-空位构型在能量上都是不利的。
