Atomistic mechanisms of nonstoichiometry-induced twin boundary structural transformation in titanium dioxide

• DOI: 10.1038/ncomms8120
• Publication Date: 2015-05-18T09:51:52Z
• Authors: Rong Sun; Zhongchang Wang; Mitsuhiro Saito; Naoya Shibata; Yuichi Ikuhara
• Keywords: Atomic units

Abstract Grain boundary (GB) phase transformations often occur in polycrystalline materials while exposed to external stimuli and are universally implicated substantially affecting their properties, yet atomic-scale knowledge on the transformation process is far from developed. In particular, whether GBs loaded with defects due treatments can still be conventionally considered as disordered areas kinetically trapped structure or turn ordered debated. Here we combine advanced electron microscopy, spectroscopy first-principles calculations probe individual TiO 2 GB subject different atmosphere, demonstrate that stimulated structural self-assemble at GB, forming an structure, which results nonstoichiometry atomic scale. Such accompanied electronic transition GB. The three-dimensional afford new perspectives development of strategies manipulate practically significant transformations.