Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selection  

作　　者：Kate L.M.Elder Joel Berry Brandon Bocklund Scott K.McCall Aurélien Perron 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1501-1513,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-839431.

摘　　要：Refractory metal-based multi-principal element alloys (MPEAs) are compelling materials for high-temperature (1000–2000 K)structural applications. However, only a minuscule fraction of their vast and heterogeneous compositional design space has beenexplored, leaving many potentially interesting alloys undiscovered. In this two-part work, a large region of the 11-element Al-Cr-Fe-Hf-Mo-Nb-Ta-Ti-V-W-Zr design space is computationally explored to identify refractory MPEAs with simultaneously high yieldstrength or specific yield strength and body-centered cubic (BCC) solid solution stability. In Part I, two case studies illuminate keyfactors and considerations in the yield strength versus phase stability tradeoff, provide guidelines for narrowing the expansivedesign space, and identify many candidates predicted to be stronger than refractory MPEAs reported to date, with BCC phasestability. Our findings indicate that medium entropy ternary alloys can outperform alloys with more elements and highlight theimportance of exploring regions away from the equiatomic center of composition space.

关 键 词：stability ALLOYS strength 

分 类 号：TG13[一般工业技术—材料科学与工程]