To clarify the effect of pressure on a (TaNb)_0.67(HfZrTi)_0.33 alloy composed of a solid solution with a single body-centered-cubic crystal structure, we used first-principles calculations to theoretically investigate the structural, elastic, and electronic properties of this alloy at different pressures. The results show that the calculated equilibrium lattice parameters are consistent with the experimental results, and that the normalized structural parameters of lattice constants and volume decrease whereas the total enthalpy difference ΔE and elastic constants increase with increasing pressure. The (TaNb)_0.67(HfZrTi)_0.33 alloy exhibits mechanical stability at high pressures lower than 400 GPa. At high pressure, the bulk modulus B shows larger values than the shear modulus G, and the alloy exhibits an obvious anisotropic feature at pressures ranging from 30 to 70 GPa. Our analysis of the electronic structures reveals that the atomic orbitals are occupied by the electrons change due to the compression of the crystal lattices under the effect of high pressure, which results in a decrease in the total density of states and a wider electron energy level. This factor is favorable for zero resistance.

为了阐明压力对由固溶体和单一体心立方晶体结构组成的（TaNb）_0.67（HfZrTi）_0.33合金的影响，我们使用第一性原理计算从理论上研究了结构，弹性和电子性能合金在不同压力下的应力。结果表明，计算得出的平衡晶格参数与实验结果吻合，归一化结构参数的晶格常数和体积减小，而总焓差ΔE和弹性常数随压力的增加而增大。（TaNb）_0.67（HfZrTi）_0.33合金在低于400 GPa的高压下表现出机械稳定性。在高压下，体积模量B的值大于剪切模量G，并且合金在30至70 GPa的压力下表现出明显的各向异性。我们对电子结构的分析表明，由于高压作用下晶格的压缩，电子的变化占据了原子轨道，这导致了态总密度的降低和更宽的电子能级。这个因素有利于零电阻。