During the past two decades, the high-entropy alloy AlCoCrFeNi has attracted much attention due to its outstanding thermal and mechanical properties under ambient conditions. However, the exploration on the thermodynamic properties of this alloy under high temperatures and high pressures is relatively insufficient. Combining structural modeling with the similar atomic environment (SAE) method and first-principles simulations with the modified mean-field potential (MMFP) approach, we studied the lattice and magnetic structure as well as the thermodynamic properties of the body-centered-cubic AlCoCrFeNi, through supercell simulations. AlCoCrFeNi was found to display a strong local lattice distortion compared with typical 3d high-entropy alloys; the ferromagnetic structure stable at 0 K was predicted to transform to the paramagnetic structure at the Curie temperature T_C = 279.75 K, in good agreement with previous calculations; the calculated equilibrium volumes, bulk modulus, and shock Hugoniot all agree well with available experimental data and other theoretical values. These results demonstrate the validity and reliability of our methods used to study the dynamic properties of AlCoCrFeNi, providing a promising scheme for accessing the dynamic properties of sophisticated high-entropy alloys.

在过去的二十年中，高熵合金AlCoCrFeNi由于在环境条件下具有出色的热和机械性能而备受关注。然而，对这种合金在高温高压下的热力学性质的探索相对不足。结合结构建模与相似原子环境（SAE）方法和第一原理模拟与改进的平均场势（MMFP）方法，我们研究了体心立方AlCoCrFeNi的晶格和磁性结构以及热力学性质，通过超级单元模拟。与典型的3相比较，发现AlCoCrFeNi表现出较强的局部晶格畸变d高熵合金 预测在0 K时稳定的铁磁结构将在居里温度下转变为顺磁结构Ť_C = 279.75 K，与先前的计算非常吻合；计算出的平衡体积，体积模量和冲击Hugoniot与可用的实验数据和其他理论值非常吻合。这些结果证明了我们用于研究AlCoCrFeNi动力学特性的方法的有效性和可靠性，为获得复杂的高熵合金的动力学特性提供了有希望的方案。