The interface mechanical properties of graphene and titanium composites in traditional studies lack molecular dynamics simulation and cannot construct composite interface model. A method for studying the interfacial mechanical properties of graphene/titanium in composite materials based on beam search algorithm is proposed, using the beam search algorithm to simulate the tensile deformation of graphene and titanium to establish the graphene/titanium single and dual interface model. Using the molecular dynamics method to simulate the mechanical behavior of multilayer graphene interface, the interface model of graphene/titanium composites is constructed according to the simulation results, and the calculation formula of interface interaction energy is obtained. The experimental results show that using the proposed method, the graphene/titanium dual interface model has higher interlayer electron density than the single interface model, the electronic characteristics are smoother at the interface transition, and the interface is more stable. Graphene has an interfacial interaction with the titanium atoms adjacent to the upper and lower layers, and has the strongest covalent interaction with the nearest titanium atom layer, which is beneficial to reduce the energy of the composite system and improve the stability of the graphene/titanium composites.

中文翻译：

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基于束搜索算法的复合材料中石墨烯/钛的界面力学性能

传统研究中石墨烯和钛复合材料的界面力学性能缺乏分子动力学模拟，无法建立复合材料界面模型。提出了一种基于束搜索算法研究复合材料中石墨烯/钛界面力学性能的方法，利用束搜索算法模拟石墨烯和钛的拉伸变形，建立了石墨烯/钛单界面和双界面模型。利用分子动力学方法模拟了多层石墨烯界面的力学行为，根据模拟结果建立了石墨烯/钛复合材料的界面模型，得到了界面相互作用能的计算公式。实验结果表明，使用所提出的方法，石墨烯/钛双界面模型具有比单界面模型更高的层间电子密度，在界面转变时电子特性更平滑，界面更稳定。石墨烯与邻近上，下层的钛原子具有界面相互作用，并且与最近的钛原子层具有最强的共价相互作用，这有利于降低复合体系的能量并提高石墨烯/钛的稳定性。复合材料。