First-principle prediction of structural and mechanical properties in NbMoTaWRe_(x) refractory high-entropy alloys with experimental validation  

作　　者：Jin-Yong Mo Yi-Xing Wan Zhi-Bin Zhang Xin Wang Xiao-Qing Li Bao-Long Shen Xiu-Bing Liang 

机构地区：[1]School of Chemistry and Chemical Engineering,China University of Mining and Technology,Xuzhou,221116,China [2]Defense Innovation Institute,Academy of Military Science,Beijing,100071,China [3]Department of Materials Science and Engineering,KTH Royal Institute of Technology,10044,Stockholm,Sweden [4]School of Materials Science and Engineering,Jiangsu Key Laboratory for Advanced Metallic Materials,Southeast University,Nanjing,211189,China

出　　处：《Rare Metals》2022年第10期3343-3350,共8页稀有金属（英文版）

基　　金：financially supported by the National Key R&D Program of China (No.2018YFC1902400);the National Natural Science Foundation of China (No.51975582);the Program of China Scholarship Council (No.202006420036)。

摘　　要：In this work,the effect of Re alloying on the phase composition,crystal structure,and mechanical properties of NbMoTaWRe_(x) (x=0,0.27,0.57,0.92,1.33) refractory high-entropy alloys (RHEAs) were systematically investigated by combining the calculation of phase diagram(CALPHAD),first-principle calculations and experiment.The theoretical predictions showed good consistency with the experimental results.As the increase in Re content,the theoretical results showed that all considered alloys have a single body-centered cubic (bcc) structure and the lattice constant and ductility were decreased,while the elastic moduli and hardness were improved.To avoid extreme brittleness,a strategic suggestion was given for the design of Re-containing RHEAs in the future.

关 键 词：ALLOYS ALLOYING ENTROPY 

分 类 号：TG139[一般工业技术—材料科学与工程]