研究目的
Investigating the therapeutic effects of a specific herbal medicine on a particular disease.
研究成果
Our theoretical research shows that the electronic structure of the BN/BN bilayer system can be changed by the introduction of C. Due to the presence of carbon, the difference in the strength of the interlayer interaction between the layers is reduced. Hence the purpose of reducing the potential energy fluctuation (the sliding friction) between the layers can be achieved. In brief, it is expected that the electronic structure of the contact interface can be reduced to achieve the purpose of reducing friction.
研究不足
The technical and application constraints of the experiments, as well as potential areas for optimization.
1：Experimental Design and Method Selection:
Density functional theory (DFT) calculations are performed using the CASTEP module. Periodic boundary conditions were used in the model of the double-layer sliding system. A vacuum layer of 15 angstroms was added in the vertical direction simulating the opposite surfaces of the mutually sliding surfaces to shield the interaction between their periodic lattices. The first-principles calculations of all models selected generalized gradient approximation (GGA) and the Perdew, Burke and Ernzerhof (PBE) plane wave method, and Van der Waals force (vdW) was considered.
2：Sample Selection and Data Sources:
The sliding model was a double layer, consisting of a layer of carbon instead of hexagonal boron nitride bilayer: N and B in the top layer of h-BN were located on the top of N and B in the bottom layer in the case of AA type stacking. when stacking AA', N and B in the upper layer of h-BN were located directly above B and N of the lower layer.
3：List of Experimental Equipment and Materials:
The doped layer is used as the substrate and one perfect hexagonal boron nitride (BN) as upper layer.
4：Experimental Procedures and Operational Workflow:
The upper layer h-BN was moved relative to the substrate along the X-axis direction to simulate the relative sliding between the layers. The upper layer atoms undergo a top-saddle-top position as a sliding period during the simulation.
5：Data Analysis Methods:
The friction force is obtained by the ratio of the potential energy fluctuation to the slip distance on the sliding path.
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