科研之友
微信
新浪微博
Facebook
分享链接
摘要
A molecular dynamics study of the microstructure and of diffusion in liquid MgO is reported. Models with 2,000 atoms were constructed in a wide temperature range, from 3, 400 to 5,000 K, at ambient pressure. Analyses of the nearest-neighbor atomic exchange among coordination units, lifetime of the coordination units, temperature dependence of the velocity of the MgOx -> MgOx +/- 1 transitions, and dependence of the mean- squared displacement on the number of transitions provide information on the structural dynamics and diffusion mechanism. A new method to calculate the diffusion coefficients is proposed, which yields coefficients in agreement with the Einstein equation, a result that sheds light on the mechanism of diffusion in liquid MgO. The dynamics is shown to be spatially heterogeneous and the origin of this heterogeneity is identified.
- 出版日期2014-2
