Computational Prediction of Superlubric Layered Heterojunctions

• DOI: 10.1021/acsami.1c04870
• Publication Date: 2021-07-02T15:35:31Z
• Authors: Enlai Gao; Bozhao Wu; Yelingyi Wang; Xiangzheng Jia; Wengen Ouyang; Ze Liu
• Keywords: 02 engineering and technology; 0210 nano-technology; 01 natural sciences; 0104 chemical sciences

Structural superlubricity has attracted increasing interest in modern tribology. However, experimental identification of superlubric interfaces among the vast number heterojunctions is a trial-and-error and time-consuming approach. In this work, based on requirements in-plane stiffnesses layered materials interfacial interactions at sliding incommensurate for structural superlubricity, we propose criteria predicting between heterojunctions. Based these criteria, identify 61 with potential features from 208 candidates by screening data first-principles calculations. This work provides universal route accelerating discovery new