Revealing the Local Microstates of Fe–Mn–Al Medium Entropy Alloy:A Comprehensive First-principles Study

作     者：Ying Zhang William Yi Wang Chengxiong Zou Rui Bai Yidong Wu Deye lin Jun Wang Xidong Hui Xiubing Liang Jinshan Li Ying Zhang;William Yi Wang;Chengxiong Zou;Rui Bai;Yidong Wu;Deye lin;Jun Wang;Xidong Hui;Xiubing Liang;Jinshan Li

作者机构：State Key Laboratory of Solidification ProcessingNorthwestern Polytechnical UniversityXi'an 710072China State Key Laboratory for Advanced Metals and MaterialsUniversity of Science and Technology BeijingBeijing 100083China CAEP Software Center for High Performance Numerical SimulationBeijing 100088China Defense Innovation InstituteAcademy of Military Sciences of the PLA of ChinaBeijing 100071China 

出 版 物：《Acta Metallurgica Sinica(English Letters)》 (金属学报（英文版）)

年 卷 期：2021年第34卷第11期

页      面：1492-1502页

核心收录：

学科分类：07[理学] 0817[工学-化学工程与技术] 0806[工学-冶金工程] 070205[理学-凝聚态物理] 0807[工学-动力工程及工程热物理] 0805[工学-材料科学与工程（可授工学、理学学位）] 0802[工学-机械工程] 0703[理学-化学] 0811[工学-控制科学与工程] 0702[理学-物理学] 

基　　金：financially supported by the Key Project of the Equipment Pre-Research Field Fund of China(No.6140922010302) the National Natural Science Foundation of China(No.51690164) 

主　　题：Medium entropy alloy Bonding charge density Magnetic moment Microstates 

摘      要：Entropy-stabilized multi-component alloys have been considered to be prospective structural materials attributing to their impressive mechanical and functional *** local chemical complexions,microstates and configurational transformations are essential to reveal the structure–property relationship,thus,to promote the development of advanced multicomponent *** the present work,effects of local lattice distortion(LLD)and microstates of various configurations on the equilibrium volume(V0),total energy,Fermi energy,magnetic moment(μMag)and electron work function(Φ)and bonding structures of the Fe–Mn–Al medium entropy alloy(MEA)have been investigated comprehensively by first-principles *** is found that theΦandμMag of those MEA are proportional to the V 0,which is dominated by lattice *** terms of bonding charge density,both the strengthened clusters or the so-called short-range order structures and the weakly bonded spots or weak spots are *** the presence of weakly bonded Al atoms implies a large LLD/mismatch,the Fe–Mn bonding pairs result in the formation of strengthened clusters,which dominate the local microstates and the configurational *** variations ofμMag are associated with the enhancement of the nearest neighbor magnetic Fe and Mn atoms,attributing to the LLD caused by Al atoms,the local changes in the electronic *** work provides an atomic and electronic insight into the microstate-dominated solid-solution strengthening mechanism of Fe–Mn–Al MEA.