Atomic Structure of Heterophase Junction from Theoretical Prediction

摘要: The heterophase junction is of great importance in photocatalysis and many other applications. mechanical, optical electrical properties metrical are sensitive to the atomic structure junction. To date, determination these structures at level has been challenge for both experiment theory. In this focused review, we introduce recently developed theoretical methods based on stochastic surface walking method, which combination with finite strain theory first principles calculations can be utilized identifying homogeneous phase transition pathway characterizing orientation relation habit plane obtained from provide key information constructing coherent We then discuss application method two example systems context latest experimental findings, namely TiO2-B/anatase anatase/rutile that wide photocatalysis. Using examples, merits deficiencies current tools illustrated. New approaches called towards simulation solid-to-solid real time characterization heterostructure general.