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First-principle studies Al-Fe-Ti-Cr-Zn-Cu high entropy solid solutions with pressure-induced

放大字体  缩小字体 发布日期:2014-11-12  来源:2014高层论坛论文集  作者:Shan Yao  浏览次数:397
 First-principle studies Al-Fe-Ti-Cr-Zn-Cu high entropy solid solutions with pressure-induced
Lan-xin Wanga, Shan Yaoa, , Bin Wenb
aSchool of Materials Science and Engineering, Dalian University of Technology, Dalian 116023, P. R. China
bState Key Laboratory of metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China
aEmail:yaoshan@dlut.edu.cn

Abstract The structural properties, elastic properties, mechanical stability, and phase transition of equiatomic Al-Fe-Ti-Cr-Zn-Cu high entropy solid solutions from binary (Al-Fe) to hexanary (Al-Fe-Ti-Cr-Zn-Cu) composition with pressure-induced have been analyzed using density functional theory calculations. The results indicate that the lattice parameters decrease, the mass densities increase with the pressure-increased. The mechanically stability may improve with the pressure increased appropriately for ternary Al-Fe-Ti and quaternary Al-Fe-Ti-Cr. The Young’s modulus has nothing to do with the pressure-induced, but the bulk modulus increases with the pressure increased. The elastic properties were also calculated using Voigt-Reuss-Hill (VRH) approximations. The brittle and ductile properties were studied by Poisson’s ratios and the ratios of shear modulus to bulk modulus. The calculated results of the enthalpy indicate that the binary to hexanary high entropy solid solutions transform the FCC structure to the BCC structure at a certain pressure.

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