期刊论文

HuiQiu Deng<&wdkj&>Min Pan

英文

Materials Today Communications

2352-4928

2022

31

103520

10.1016/j.mtcomm.2022.103520

This work is financially supported by the National MCF Energy R&D Program of China (2018YFE0308102), National Key Research and Development Program of China (2017YFE0301404) and the National Natural Science Foundation of China (Grant No. 11775074). The authors thank the National Supercomputing Centre in Changsha for providing the computing resources. This work is financially supported by the National MCF Energy R&D Program of China ( 2018YFE0308102 ), National Key Research and Development Program of China ( 2017YFE0301404 ) and the National Natural Science Foundation of China (Grant No. 11775074 ). The authors thank the National Supercomputing Centre in Changsha for providing the computing resources.

本校为其他机构

In this study, we investigated the stability of the W/Y2O3 interface and the behaviors of He near the interface using the first-principles method. We reported that the termination structures had an essential effect on interfacial stability by calculating the adhesion energy and interface energy. The OW-terminated interface had better stability than the YW-terminated interface when O chemical potential ΔμO was larger than − 5.1 eV. The result of the segregation energy demonstrated that the W/Y2O3 interface could act as a strong trap to captur...