2 papers
cond-mat.mtrl-sci2023
Strength-dependent Transition of Graphite Under Shock Condition Resolved by First Principles
Gu-Wen Chen, Liang Xu, Yao-Ming Li +2
The shock strength dependent formation of diamond represents one of the most intriguing questions in graphite research. Using ab initio DFT-trained carbon GNN model, we observe a s…
physics.chem-ph2022
Enhanced Hydrogen Evolution Catalysis of Pentlandite due to the Increases in Coordination Number and Sulfur Vacancy during Cubic-Hexagonal Phase Transition
Yuegao Liu, Chao Cai, Shengcai Zhu +9
The search for new phases is an important direction in materials science. The phase transition of sulfides results in significant changes in catalytic performance, such as MoS2 and…