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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AlCoCrCuxFeNi的结构性能、弹性性能和生成热。计算结果表明,高熵合金的密度随Cu元素摩尔含量的增大而增大,晶格常数在Cu元素摩尔含量为1.5时最小。Cu元素的摩尔含量并不能改变高熵合金AlCoCrCuxFeNi的力学稳定性。生成热随着Cu元素摩尔含量的增大而减小,但皆为负值。表明高熵合金AlCoCrCuxFeNi在热力学条件下是稳定的。
First-principles density functional theory (DFT), combined with plane-wave pseudopotential and generalized gradient approximation (GGA), the crystal structure model was established by the method of virtual crystal approximation (VCA), and the structure, elastic properties and formation of high entropy alloy AlCoCrCuxFeNi were calculated. heat. The calculated results show that the density of high-entropy alloy increases with the increase of the molar content of Cu, and the lattice constant is the smallest when the molar content of Cu is 1.5. The molar content of Cu does not change the mechanical stability of AlCoCrCuxFeNi alloy. The heat of formation decreases with the increase of the molar content of Cu, but both are negative. It indicates that high entropy alloy AlCoCrCuxFeNi is stable under thermodynamic conditions.