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第一性原理计算Ti元素含量对高熵合金AlFeTixCrZnCu的力学性能的影响
First-Principle Calculation of the Effect of Ti Content on the Mechanical Properties of High Entropy Alloy AlFeTixCrZnCu

DOI: 10.12677/CMP.2022.112004, PP. 28-37

Keywords: 高熵合金，第一性原理，生成热
High Entropy Alloy, First Principle, Heat of Formation

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Abstract:

已有研究表明AlFeTiCrZnCu高熵合金是简单的立方晶体结构，为了进一步研究元素含量对其的影响，本文采用基于平面波赝势，并结合广义梯度近似(GGA)的第一性原理密度泛函理论从头计算方法，在立方结构晶胞的单个原子上用虚拟晶体近似(VCA)的方法建立高熵合金长程结构的固溶体模型，计算了高熵合金AlFeTixCrZnCu在Ti元素含量不同时的密度、晶格常数、弹性常数、弹性模量及生成热。计算结果表明，高熵合金AlFeTixCrZnCu的晶格常数随着Ti元素含量的增大而增大，密度随之减小；Ti元素含量的增加可以适当提高高熵合金AlFeTixCrZnCu的力学稳定性；高熵合金AlFeTixCrZnCu的脆/韧性也因为Ti元素含量不同或是脆/韧性判据不同而有所差异；高熵合金AlFeTixCrZnCu的体系稳定性及热力学稳定性并没有随着Ti元素含量的增加而改变，只是有所下降。
Previous studies have shown that AlFeTiCrZnCu high entropy alloys (HEAs) are simple cubic crystal structure. In order to future study the effect of Ti content on high entropy alloys, the lattice parameter, mass density, elastic constant, elastic modulus, and the heats of formation for the high entropy alloys AlFeTixCrZnCu with the different Ti content were studied by density functional theory of first principle 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 lattice parameter of HEA AlFeTixCrZnCu increases with the increasing mole fraction of Ti, and the mass density decreases. The mechanical stability of HEA AlFeTixCrZnCu can be improved with the increase of Ti. The brittleness/toughness of HEA AlFeTixCrZnCu also varies with the content of Ti or the brittleness/toughness criterion. The system stability and thermodynamic stability of HEA AlFeTixCrZnCu did not change with the increase of Ti, but only decrease.

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