研究目的
Investigating the mechanical relaxation patterns of incommensurate two-dimensional bilayers and domain formation in 2D bilayers with nearly aligned lattices.
研究成果
The con?guration space method provides an efficient way to calculate relaxations in incommensurate two-dimensional bilayers with minimal computational cost. It offers a general explanation of domain formation in 2D bilayers with nearly aligned lattices and enables the calculation of relaxations in incommensurate multilayer systems.
研究不足
The modeling strategy works best when the twist angle is close to the one used to ?t the GSFE (0?), and is not recommended for angles larger than 10?. The approach does not capture short-range symmetry-breaking effects such as Peierls distortions.
1：Experimental Design and Method Selection:
The study employs a continuum model combined with a generalized stacking fault energy for interlayer interactions to calculate mechanical relaxation patterns.
2：Sample Selection and Data Sources:
Computational results are presented for small-angle twisted bilayer graphene and molybdenum disul?de (MoS2).
3：2). List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: The study uses density-functional theory (DFT) calculations with the Vienna Ab initio Simulation Package (VASP) for intralayer and interlayer couplings.
4：Experimental Procedures and Operational Workflow:
The methodology involves minimizing total energy over a collection of all possible local atomic environments, termed con?guration space.
5：Data Analysis Methods:
The relaxation patterns are analyzed using a standard optimization routine implemented in the OPTIM JULIA package after uniformly sampling con?guration space with a discrete Fourier basis of plane waves.
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