Göynük Tansu, Esen Ziya, Karakaya İshak
ROKETSAN Inc, P.C. 30, 06780, Ankara, Turkey.
Department of Metallurgical and Materials Engineering, Middle East Technical University, Ankara, Turkey.
J Mol Model. 2025 Jun 28;31(7):200. doi: 10.1007/s00894-025-06429-1.
Joining titanium alloys, particularly Ti-6Al-4V, is crucial in aerospace applications where reliable, high-performance joints are needed. Brazing offers an effective solution, enabling the joining of dissimilar materials without melting the base metals. However, optimizing the wetting and diffusion behavior of filler metals remains a challenge. This study investigates the high-temperature interaction between BNi-2 filler alloy and Ti-6Al-4V. Boron, the primary melting point depressant in BNi-2, was examined due to its small atomic size and interstitial diffusion mechanism. Elevated temperatures led to improved wetting, reflected by decreased contact angles. Both wetting angles and boron diffusion coefficients were obtained through molecular dynamics simulations and experimental measurements, showing reasonable correlation. These results provide valuable insight into interfacial mechanisms and support further optimization of brazing parameters.
Molecular dynamics simulations were performed using LAMMPS to analyze the temperature-dependent wetting behavior of molten BNi-2 on Ti-6Al-4V and track atomic-scale diffusion. Initial atomic configurations were modeled and simulated under various conditions. Trajectory data were analyzed using OVITO for structural evolution. Boron diffusion was evaluated by calculating mean square displacement from LAMMPS outputs. These values were used to derive diffusion coefficients and activation energies. Parallel experiments were conducted to assess wetting angles and diffusion behavior, and simulation results were compared with experimental data. The consistency between both approaches highlights the reliability of the modeling framework in capturing essential mechanisms during the brazing process.
在航空航天应用中，连接钛合金，特别是Ti-6Al-4V，对于需要可靠、高性能接头的情况至关重要。钎焊提供了一种有效的解决方案，能够在不熔化母材的情况下连接异种材料。然而，优化填充金属的润湿性和扩散行为仍然是一个挑战。本研究调查了BNi-2填充合金与Ti-6Al-4V之间的高温相互作用。由于硼在BNi-2中是主要的熔点降低剂，且其原子尺寸小且具有间隙扩散机制，因此对其进行了研究。温度升高导致润湿性改善，这表现为接触角减小。通过分子动力学模拟和实验测量获得了润湿角和硼扩散系数，两者显示出合理的相关性。这些结果为界面机制提供了有价值的见解，并支持进一步优化钎焊参数。
使用LAMMPS进行分子动力学模拟，以分析熔融BNi-2在Ti-6Al-4V上的温度依赖性润湿行为，并追踪原子尺度的扩散。在各种条件下对初始原子构型进行建模和模拟。使用OVITO分析轨迹数据以研究结构演变。通过从LAMMPS输出计算均方位移来评估硼扩散。这些值用于推导扩散系数和活化能。进行了平行实验以评估润湿角和扩散行为，并将模拟结果与实验数据进行比较。两种方法之间的一致性突出了建模框架在捕捉钎焊过程中基本机制方面的可靠性。
