Choudhury Samrat, Morgan Dane, Uberuaga Blas Pedro
Materials Science and Technology Division, MST-8 Los Alamos National Laboratory, Los Alamos NM 87545.
Materials Science and Engineering, University of Wisconsin Madison, WI 53706.
Sci Rep. 2014 Oct 17;4:6533. doi: 10.1038/srep06533.
Electronic structure calculations were performed to study the role of misfit dislocations on the structure and chemistry of a metal/oxide interface. We found that a chemical imbalance exists at the misfit dislocation which leads to dramatic changes in the point defect content at the interface - stabilizing the structure requires removing as much as 50% of the metal atoms and insertion of a large number of oxygen interstitials. The exact defect composition that stabilizes the interface is sensitive to the external oxygen partial pressure. We relate the preferred defect structure at the interface to a competition between chemical and strain energies as defects are introduced.
进行了电子结构计算，以研究失配位错对金属/氧化物界面结构和化学性质的作用。我们发现，失配位错处存在化学失衡，这导致界面处点缺陷含量发生显著变化——稳定该结构需要去除多达50%的金属原子并插入大量氧间隙原子。稳定界面的确切缺陷组成对外部氧分压敏感。我们将界面处的优选缺陷结构与引入缺陷时化学能和应变能之间的竞争联系起来。
