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

作者机构：School of Chemistry and Chemical EngineeringChina University of Mining and TechnologyXuzhou221116China Defense Innovation InstituteAcademy of Military ScienceBeijing100071China Department of Materials Science and EngineeringKTH Royal Institute of Technology10044StockholmSweden School of Materials Science and EngineeringJiangsu Key Laboratory for Advanced Metallic MaterialsSoutheast UniversityNanjing211189China 

出 版 物：《Rare Metals》 (稀有金属（英文版）)

年 卷 期：2022年第41卷第10期

页      面：3343-3350页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0703[理学-化学] 

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)。 

主　　题：alloys alloying entropy 

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.