第一性原理计算Cu元素含量对高熵合金AlCoCrCu_xFeNi的影响  

First-Principle Studies of AlCoCrCu_xFeNi High Entropy Alloys with Different Mole Fractions of Cu

作　　者：王兰馨[1] 姚山[1] 温斌[2] 

机构地区：[1]大连理工大学,辽宁大连116024 [2]燕山大学亚稳材料国家重点实验室,河北秦皇岛066004

出　　处：《稀有金属材料与工程》2016年第3期635-639,共5页Rare Metal Materials and Engineering

摘　　要：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。The structural properties,elastic properties,and the heat of formations for the high entropy alloys（HEAs）AlCoCrCuxFeNi were studied by density functional theory and plane-wave pseudopotential technique with generalized gradient approximation（GGA）.The crystal structure was built with the Virtual Crystal Approximation（VCA）.The calculated results indicate that the mass density of HEA AlCoCrCuxFeNi increases with the increasing mole fraction of Cu,and the lattice parameter is the smallest when the mole fraction of Cu is 1.5.The mechanical stability of the HEA AlCoCrCuxFeNi is nothing to do with the mole fraction of Cu.The heat of formation decreases with the increasing mole fraction of Cu,but the HEAs AlCoCrCuxFeNi are thermodynamically stable due to their negative heats of formation.

关 键 词：高熵合金 晶体结构 生成热 密度泛函理论 

分 类 号：TG146.21[一般工业技术—材料科学与工程]