Design Principles of low-activation High Entropy Alloys
Design Principles of low-activation High Entropy Alloys
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DOI：
10.1016/j.jallcom.2022.164526
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发表时间：
2022-03
影响因子：
6.2
通讯作者：
L. Tan;K. Ali;P. Ghosh;A. Arya;Ying-hua Zhou;Roger Smith;P. Goddard;D. Patel;H. Shahmir-H.-Shahmi
中科院分区：
文献类型：
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作者：
L. Tan;K. Ali;P. Ghosh;A. Arya;Ying-hua Zhou;Roger Smith;P. Goddard;D. Patel;H. Shahmir-H.-Shahmi
本研究结合密度泛函理论（DFT）为基础的计算和实验技术，以调查形成的等原子四元“低活化”高熵合金（HEAs）的核裂变/聚变应用。采用密度泛函理论（DFT）技术，在由低活化元素（Ti，V，Cr，Mn，Fe，Ta和W）组成的化学空间中，筛选出可能形成的单相三元和四元合金。结果表明，TaTiVW和CrFeMnV可以形成单一的体心立方相（BCC）。基于DFT的筛选，HEAs是通过真空电弧熔炼工艺制造的。通过X射线衍射、能量色散X射线分析、X射线荧光和扫描电子显微镜进行的进一步表征证实了体心立方单相中TaTiVW的形成。CrTiVW和CrTaVW在铸态条件下的显微组织由具有非常相似的晶格参数的两个BCC相组成。CrTaTiW和CrTaTiV显示出分别由TaCr 2和TiV 2组成的C15 Laves形成的证据。
The present study combines density functional theory (DFT) based calculations and experimental techniques to investigate the formation of equiatomic quaternary “low-activation" high entropy alloys (HEAs) for nuclear fission/fusion applications. DFT based techniques are adopted to screen the formation of possible single-phase ternary and quaternary alloys in chemical space consisting of the low-activation elements (Ti, V, Cr, Mn, Fe, Ta and W). The results indicate that TaTiVW and CrFeMnV can be formed in a single body centred cubic phase (BCC). Based on the DFT based screening, HEAs are fabricated by a vacuum arc melting process. Further characterisation by X-ray diffraction, energy dispersive X-Ray analysis, X-ray fluorescence and scanning electron microscopy confirms the formation of TaTiVW in a BCC single phase. Microstructures of CrTiVW and CrTaVW in as-cast conditions, consist of two BCC phases with very similar lattice parameters. CrTaTiW and CrTaTiV showed evidence of C15 Laves formation comprising of TaCr2and TiV2, respectively.