127 citations · 442 across the 8 of their papers we have counts for
8 papers
An adaptive preconditioning scheme for the self-consistent field iteration and generalized stacking-fault energy calculations
Sitong Zhang, Xingyu Gao, Haifeng Song +1
The generalized stacking-fault energy (GSFE) is the fundamental but key parameter for the plastic deformation of materials. We perform first-principles calculations by full-potenti…
Discovery of carbon-based strongest and hardest amorphous material
Shuangshuang Zhang, Zihe Li, Kun Luo +22
Carbon is likely the most fascinating element of the periodic table because of the diversity of its allotropes stemming from its variable (sp, sp2, and sp3) bonding motifs. Explora…
Ultrafast formation of transient 2D diamond-like structure in twisted bilayer graphene
Duan Luo, Dandan Hui, Bin Wen +17
Due to the absence of matching carbon atoms at honeycomb centers with carbon atoms in adjacent graphene sheets, theorists predicted that a sliding process is needed to form AA, AB,…
Temperature-dependent hardness of diamond-structured covalent materials
Xing Feng, Jianwei Xiao, Bin Wen +4
Understanding temperature-dependent hardness of covalent materials is not only of fundamental scientific interest, but also of crucial importance for technical applications. In thi…
Topological Dirac Nodal-net Fermions in AlB-type TiB and ZrB
Xing Feng, Changming Yue, Zhida Song +2
Based on first-principles calculations and effective model analysis, a Dirac nodal-net semimetal state is recognized in AlB-type TiB and ZrB when spin-orbit coupling (S…
Temperature dependent elastic constants and ultimate strength of graphene and graphyne
Tianjiao Shao, Bin Wen, Roderick Melnik +3
Based on the first principles calculation combined with quasi-harmonic approximation, in this work we focus on the analysis of temperature dependent lattice geometries, thermal exp…