Al−Cu−Li−Mg合金纳米相之间溶质配分行为的第一性原理研究  

First-principles insights into solute partition among various nano-phases in Al−Cu−Li−Mg alloys

作　　者：刘正卿 江勇[1,2,3] 王怡人 姚建刚[2] Zheng-qing LIU;Yong JIANG;Yi-ren WANG;Jian-gang YAO(School of Materials Science and Engineering,Central South University,Changsha 410083,China;School of Materials Science and Engineering,Yantai Nanshan University,Yantai 265713,China;State Key Laboratory of Powder Metallurgy,Central South University,Changsha 410083,China)

机构地区：[1]中南大学材料科学与工程学院,长沙410083 [2]烟台南山学院材料科学与工程学院,烟台265713 [3]中南大学粉末冶金国家重点实验室,长沙410083

出　　处：《Transactions of Nonferrous Metals Society of China》2024年第6期1734-1744,共11页中国有色金属学报（英文版）

基　　金：support from the National Science Foundation of China (No.51971249);the Natural Science Foundation of Shandong Province,China (No.ZR2020KE012);the Science and Technology Planning Project of Longkou City,China (No.2021KJJH025).

摘　　要：采用一性原理计算考察25种合金化元素在大多数商业牌号Al−Cu−Li−Mg合金中主要纳米相(δʹ-Al3Li、θʹ-Al2Cu、T1-Al6Cu4Li3和S-Al2CuMg)之间的溶质配分能和配分行为。计算结果表明,主合金化元素Li不能直接影响θʹ和S相,Cu不能直接影响δʹ相,Mg不能直接影响θʹ和δʹ相,但可以较弱地固溶于T1相。对于微合金化元素,Si是唯一一种可以固溶于4种纳米相的元素。Au能固溶于δʹ、θʹ和S相,Cd能固溶于δʹ、T1和S相,Zr能固溶于δʹ和T1相,Ni仅有微弱的趋势固溶于θʹ和S相。Ti、V、Zn、Ag和Mo只能固溶于δʹ相,而Cr、Mn、Fe和Co对这4种纳米相均没有直接影响。几乎所有的稀土元素均能强烈固溶于T1、δʹ和S相,但无法固溶于θʹ相。仅Sc略显特殊,对S相没有明显的固溶趋势。计算预测的溶质配分能构成了一个原型数据库,有利于指导和加速Al−Li合金及其他相关Al合金的设计。First-principles energetics calculations were performed over a group of 25 candidate elements,to investigate their partition energies and behaviors among major nano-phases(δʹ-Al3Li,θʹ-Al2Cu,T1-Al6Cu4Li3 and S-Al2CuMg)in most commercial Al−Cu−Li−Mg alloys.It was revealed that principal alloying element Li cannot directly affectθʹand S,Cu cannot directly affectδʹ,Mg cannot directly affectθʹandδʹbut can weakly partition into T1.As for micro-alloying elements,Si is the only element that can partition into all the four nano-phases.Au can partition intoδʹ,θʹand S.Cd can partition intoδʹ,T1 and S.Zr can partition intoδʹand T1.Ni substitution can weakly partition intoθʹand S.Ti,V,Zn,Ag and Mo can partition intoδʹonly.Cr,Mn,Fe and Co cannot directly affect any of the four nano-phases.Almost all RE-elements can strongly partition into T1,δʹand S,but would be expelled byθʹ.Only Sc is somehow particular to S,showing no partition preference in S.The newly obtained fundamental results could constitute a simple prototype database in support for the accelerated design of Al−Li based alloys and other related Al alloys.

关 键 词：Al−Cu−Li−Mg合金 纳米相 微合金化 溶质配分 第一性原理 

分 类 号：TG146.21[一般工业技术—材料科学与工程]