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First-Principles Study Of Point Defect Behavior At Interfaces And In-Plane Strain Fields, Jianqi Xi
First-Principles Study Of Point Defect Behavior At Interfaces And In-Plane Strain Fields, Jianqi Xi
Doctoral Dissertations
Interfaces in solid materials are the so-called boundaries, separating crystals with the same structure and chemistry but different orientations, e.g. grain boundaries (GBs), different stacking sequences, e.g. stacking faults (SFs), or crystals with different structures and/or chemistries as well as orientations, e.g. the interface between substrate and thin film. In this study, first-principles calculations are used to investigate the defect behavior at different interfaces and in-plane strain fields, such as stacking fault (SF) in silicon carbide (SiC), in-plane strain field near interfaces in potassium tantalate (KTaO3), and grain boundary in ceria (CeO2).
Results show that the …