第一性原理计算压力对高熵合金AlCoCrCuFeNi的影响  

First-Principle Studies of Al CoCrCuFeNi High Entropy Alloys with the Pressure-Inducing

作　　者：王兰馨[1] 温斌[2] 姚山[1] 

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》2015年第7期1674-1678,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。The structural properties, elastic properties, and the phase transitions of the high entropy alloys（HEAs） AlCoCrCuFeNi were studied by density functional theory and plane-wave pseudopotental technique with generalized gradient approximation（GGA）, and the crystal structure was built with the Virtual Crystal Approximation（VCA）.The calculated results indicate that the lattice parameters of HEA AlCoCrCuFeNi decrease but the mass density increases with the pressure increasing.The HEAs AlCoCrCuFeNi of the fcc structure are mechanically stable.The bulk modulus of the HEA AlCoCrCuFeNi increases with the pressure increasing.The HEA AlCoCrCuFeNi transforms from the fcc structure to the bcc structure at ～21 820 GPa.

关 键 词：高熵合金 密度泛函理论 结构相变 

分 类 号：TG139[一般工业技术—材料科学与工程]