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采用第一性原理密度泛函理论,结合平面波赝势和广义梯度近似(GGA),用虚拟晶体近似(VCA)的方法建立晶体结构模型,计算了高熵合金Al Co Cr Cu Fe Ni在不同压力影响下的结构性能,弹性能及压力作用下的结构相变。计算结果表明,随着压力的增大,高熵合金Al Co Cr Cu Fe Ni的晶格常数减小而密度增大。高熵合金Al Co Cr Cu Fe Ni只在fcc结构下才符合力学稳定性条件,而在bcc结构下不符合,体积模量随压力的增大而增大。高熵合金Al Co Cr Cu Fe Ni大约在21 820 GPa压力下会由fcc结构转变为bcc结构。
First-principles density functional theory (DFT), combined with plane-wave pseudopotential and generalized gradient approximation (GGA), were used to establish the crystal structure model with virtual crystal approximation (VCA). The effects of high entropy alloy Al Co Cr Cu Fe Ni Under the influence of the structural performance, elastic energy and the phase transition under the effect of pressure. The calculated results show that the lattice constant of high-alloy Al Co Cr Cu Fe Ni decreases and the density increases with the increase of pressure. The high entropy alloy Al Co Cr Cu Fe Ni only meets the mechanical stability condition under the fcc structure, but does not conform to the bcc structure. The bulk modulus increases with the increase of the pressure. The high-entropy alloy AlCoCuCuFeNi transforms from the fcc structure to the bcc structure at about 21 820 GPa.