Computational Materials Properties
We are a dynamic research group at the City University of Hong Kong. Our aim is to explore and understand materials properties using computational methods, especially at the electronic and atomic scales.
Our interest lies in structural materials, functional materials, and energy storage materials. To gain an overall understanding of their properties, we have developed different techniques to characterize their responses under different external conditions (see Research).
We are located at the Department of Mechanical Engineering/Department of Materials Science and Engineering, City University of Hong Kong.
We are looking for passionate new PhD students and Postdocs to join us (more info) !
We are grateful for funding from City University of Hong Kong, Research Grant Council of Hong Kong, Innovation and Technology Fund, the National Natural Science Foundation of China, Shenzhen Natural Science Foundation in Basic Research Fund, and GuangDong Basic and Applied Basic Research Foundation, and Sichuan’s basic research funds.
News
2025.05.09
Congratulations to Huang Shasha for successfully defending her PhD dissertation and earning the doctoral degree!
2025.04.18
Our work on the temperature-dependent defect recombination mechanisms in concentrated solid solution alloys (CSAs) has been accepted for publication in Acta Materialia. This represents a continuation of our previous efforts in 2019 regarding defect recombination in disordered alloys.
2025.03.03
We have developed a machine learning interatomic potential for Zr-C ceramics, which we use to study how defects affect the mechanical response under different loading conditions. This work has been published in Acta Materialia, where more details can be found.
2024.07.16
Congratulations to PhD students Ma Shihua, Xiong Yaoxu, and Zhang Jun on successfully obtaining their PhD degrees! It is wonderful to witness their growth, and while we are happy for their achievements, it is bittersweet to say goodbye after four years of dedicated study and collaboration.
2023.12.30
We have organized a special issue on Machine Learning for Advanced Design and Applications of High-Performance Ceramics in Jourmal of Materials Informatics. The submission deadline is 20 May 2024. Please consider submitting your manuscript on high-entropy ceramics!