Theoretical exploration on mechanical properties for Ni-RE intermetallic compounds in nickel alloy. (December 2022)

• Record Type: Journal Article
• Authors: Wu, Xianggang; Huang, Yuhao; Zha, Dong; Liu, Yong; Chen, Jie; Luo, Lan; Zhang, Xumin; Luo, Dingfu
• Is Part Of: Materials today communications. Volume 33(2022)
• Publication Date: 2022-12
• Subjects: Ni-RE intermetallic compounds -- Mechanical properties -- Electronic properties -- First-principles calculations; Materials science -- Periodicals; 620.11
• DOI: 10.1016/j.mtcomm.2022.104521
• Languages: English
• ISSNs: 2352-4928

Abstract

Abstract: Rare earth doped nickel alloy is an attractive candidate for neutron shielding material. The atomic structures, electronic properties and mechanical properties of Ni-RE intermetallic compounds (Ni5 RE, Ni3 RE, Ni2 RE, NiRE, NiRE3, RE = Sc, Y, La ∼ Lu, Ac) in nickel alloys has been explored by first-principles calculations in this work. Among atomic structures, Ni5 RE would be the best one both for elastic modulus and anisotropy. The calculation result for different rare earth elements in Ni5 RE indicates that toughness decreases while the strength gradually increases along with the atomic number increasing. So Gd would be picked out as the most suitable rare earth element. The work provide a theoretical guidance for neutron shielding nickel alloy design with excellent mechanical properties. Graphical Abstract: ga1 Highlights: Hexagonal Ni5 RE is a good strengthening atomic structure for the nickel alloy. Toughness decreases while strength increases as RE changes from La to Lu in Ni5 RE. Gd is the most suitable rare earth as alloying elements in the nickel alloy.