Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part II: comprehensive ternary design and validation  

作　　者：Kate L.M.Elder Joel Berry Aurélien Perron Brandon Bocklund Jibril Shittu Connor J.Rietema Hunter B.Henderson Scott K.McCall Joseph T.McKeown 

机构地区：[1]Materials Science Division,Lawrence Livermore National Laboratory,Livermore,CA 94550,USA.✉

出　　处：《npj Computational Materials》2023年第1期1469-1481,共13页计算材料学（英文）

基　　金：This work was performed under the auspices of the U.S.Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344;was supported by the Laboratory Directed Research and Development(LDRD)program under project tracking code 22-SI-007.Document Release#LLNL-JRNL-840231.

摘　　要：Here the discovery of refractory multi-principal element alloys(MPEAs)with high-temperature strength and stability is pursued within a constrained and application-relevant design space.A comprehensive approach is developed and applied to explore all 165 ternary systems in the Al-Ce-Fe-Hf-Mo-Nb-Ta-Ti-V-W-Zr family.A subset of ternary systems that contain large areas in composition–temperature space with high strength and robust BCC phase stability is found.Twelve sets of high-performing alloys are identified,each set optimized for one combination of phase constraint,optimization target,and temperature range.Preliminary mechanical tests support the viability of the method.This work highlights the importance of considering phase stability,exploring non-equiatomic regions of composition space,and applying application-relevant constraints.Parts I and II provide three down-selection techniques for identifying high-performing BCC refractory MPEAs,design guidelines,and many candidates predicted to have BCC phase stability and strengths 2–3 times higher than any reported to date.

关 键 词：ALLOYS ELEMENT TERNARY 

分 类 号：TG13[一般工业技术—材料科学与工程]