Studying hydrogen behavior in alloys and the mechanical properties of alloys are essential to various practical uses, such as separation membranes, as well as hydrogen embrittlement protection. In order to further develop the non-Pd-alloy membranes used in hydrogen separation, the mechanical, thermal properties of V₁₄NiM (M= Al, Fe, Si, Ti, Zn) and hydrogen solubility and diffusion behaviors of V-based ternary alloys were studied by first principles calculation. The results indicated that the hydrogen solution energies of V-Ni-M are greater than pure vanadium. And the mono-vacancy in pure vanadium can capture 6 H atoms while the V-Ni-M alloys can only capture 5 H atoms. Therefore, the V-Ni-M alloys exhibit lower solubility of hydrogen and higher brittleness resistance to embrittlement compared with pure vanadium. And the diffusion coefficients of V-Ni-M alloys are smaller than that of pure vanadium thanks to smaller hydrogen solubility. The hydrogen solubility and hydrogen permeability can maintain relatively balanced. The study of mechanical properties suggests that the V-Ni-Ti has the best resistance to deformation and pure vanadium has the best ductility. Moreover, V-Ni-Si alloy has the smallest thermal expansion coefficient in the temperature range of 473-723 K, which is the temperature of hydrogen separation, indicating that V-Ni-Si is the best for hydrogen separation according to thermal properties.

研究合金中的氢行为和合金的机械性能对于各种实际用途至关重要，例如分离膜以及氢脆保护。为了进一步开发用于氢分离的非钯合金膜，V ₁₄ Ni M（M = Al，Fe，Si，Ti，Zn）的机械，热学性能以及氢基V的溶解度和扩散行为通过第一性原理计算研究了三元合金。结果表明，V-Ni- M的氢能大于纯钒。纯钒中的单空位可以捕获6个H原子，而V-Ni- M合金只能捕获5个H原子。因此，V-Ni- M与纯钒相比，这种合金具有较低的氢溶解度和较高的抗脆性。由于氢溶解度较小，V-Ni- M合金的扩散系数小于纯钒的扩散系数。氢溶解度和氢渗透性可以保持相对平衡。力学性能研究表明，V-Ni-Ti具有最佳的抗变形能力，纯钒具有最佳的延展性。而且，V-Ni-Si合金在作为氢分离温度的473-723K的温度范围内具有最小的热膨胀系数，表明根据热性质，V-Ni-Si最适合用于氢分离。