%0 Journal Article
%T 第一性原理计算Cu元素含量对高熵合金AlFeTiCrZnCux力学性能的影响<br>First-Principle Calculation of Effect of Cu Content on the Mechanical Properties of High Entropy Alloy AlFeTiCrZnCux
%A 王兰馨
%A 姚山
%A 温斌
%J Modern Physics
%P 86-95
%@ 2161-0924
%D 2022
%I Hans Publishing
%R 10.12677/MP.2022.123009
%X 已有研究表明AlFeTiCrZnCu高熵合金是简单的立方晶体结构，为了进一步研究其中元素含量的影响，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的方法，在立方结构晶胞的单个原子上用虚拟晶体近似(VCA)方法建立高熵合金的长程固溶体结构模型，计算了高熵合金AlFeTiCrZnCux在Cu元素含量不同时的密度、晶格常数、弹性模量及生成热。计算结果表明，随着Cu元素含量的提高，高熵合金AlFeTiCrZnCux的晶格常数减小，密度增大；Cu元素的含量并不影响高熵合金AlFeTiCrZnCux的力学稳定性及脆性；高熵合金AlFeTiCrZnCux的基态总能量及生成热都随着Cu元素含量的提高而降低，因此合金体系的稳定性和热力学稳定性有所增强。<br />
Previous studies have shown that AlFeTiCrZnCu high entropy alloys (HEA) are simple cubic crystal structure. In order to study the influence of element content, this paper adopts the method of first-principles density functional theory ab initio calculation based on plane wave pseudopotential with generalized gradient approximation (GGA). The long-range solid solution structure model of the HEA was established on the single atom of the square structure unit cell by the virtual crystal approximation(VCA), and the density, lattice constant, elastic modulus and formation of the high-entropy alloy AlFeTiCrZnCux with different Cu element contents were calculated. The calculated results indicate that the lattice parameter of HEA AlFeTiCrZnCux decreases with the increasing mole fraction of Cu, and the mass density increases. The mechanical stability and brittleness of HEA AlFeTiCrZnCux were regardless of the content of Cu. The total energy and the heat of formation decrease with the increasing mole fraction of Cu, but the system stability and thermodynamic stability increase.
%K 高熵合金，第一性原理，生成热<br>High Entropy Alloy
%K First Principle
%K Heat of Formation
%U http://www.hanspub.org/journal/PaperInformation.aspx?PaperID=52130