第一性原理计算Al元素含量对高熵合金Al_xCoCrCuFeNi的影响  

First-principle studies of Al_x CoCrCuFeNi high entropy alloys with the different mole fractions of Al

作　　者：王兰馨[1] 姚山[1] 温斌[2] 

机构地区：[1]大连理工大学材料科学与工程学院,大连116024 [2]燕山大学亚稳材料国家重点实验室,秦皇岛066004

出　　处：《原子与分子物理学报》2014年第2期305-310,共6页Journal of Atomic and Molecular Physics

摘　　要：采用第一性原理密度泛函理论,结合平面波赝贽和广义梯度近似(GGA),用虚拟晶体近似(VCA)方法建模,计算了高熵合金Alx CoCrCuFeNi的结构性能、弹性性能及生成热.计算结果表明,高熵合金Alx CoCrCuFeNi的密度随Al元素摩尔含量的增大而减小,晶格常数在Al元素摩尔含量为1时最小.Al元素摩尔含量为2时,高熵合金Alx CoCrCuFeNi符合力学稳定性判据.生成热随Al元素摩尔含量增大而增大,皆为负值的生成热表明高熵合金在热力学条件下稳定.The structural properties,elastic properties,and the heat of formation for the high entropy alloys （HEAs） AlxCoCrCuFeNi were studied by density functional theory and plane-wave pseudopotental technique with generalized gradient approximation,the crystal structure was built with the Virtual Crystal Approximation （VCA）.The calculated results indicate that the mass density of HEA AlxCoCrCuFeNi increases with the increasing mole fraction of Al,the lattice parameter is the largest when the mole fraction of Al is 1.The HEA is mechanical stability when the mole fraction of Al is 2.The heat of formation increases with the increasing mole fraction of Al,and the HEAs 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：TB39[一般工业技术—材料科学与工程]