Theoretical explorations of structure, mechanical properties, fracture toughness, electronic properties, and thermal conductivity of Ag-doped η′-Cu6Sn5. (February 2022)

• Record Type: Journal Article
• Authors: Yang, Ancang; Duan, Yonghua; Li, Caiju; Yi, Jianhong; Peng, Mingjun
• Is Part Of: Intermetallics. Volume 141(2022)
• Publication Date: 2022-02
• Subjects: First-principles calculations -- Cu6Sn5 -- Elastic properties -- Fracture toughness -- Thermal conductivity; Intermetallic compounds -- Metallography -- Periodicals; Metallic glasses -- Periodicals; Composés intermétalliques -- Métallographie -- Périodiques; 669.94
• DOI: 10.1016/j.intermet.2021.107437
• Languages: English
• ISSNs: 0966-9795

Abstract

Abstract: In this work, the phase stability, elasticity, fracture toughness, electronic characteristics and thermal conductivity of Ag-doped η′-Cu6 Sn5 were explored based on the first-principles calculations. Herein, four Cu doping sites and three Sn doping sites were considered based on the crystal structure of η′-Cu6 Sn5 . The calculated results show that the doping of Ag can enhance the stability, change the elastic properties, and increase the ductility of η′-Cu6 Sn5 . Moreover, Ag doping changes the elastic anisotropy in different directions. Besides, Ag doping improves the fracture toughness and thermal conductivity of η′-Cu6 Sn5, and enhances the strength of covalent bonds in the structure. Graphical abstract: Image 1 Highlights: The results show that both η′-Cu6 Sn5 and doping systems are thermodynamically and kinetically stable. The doping of Ag can enhance the stability, change the elastic properties, and increase the ductility of η′-Cu6 Sn5 . Ag doping changes the elastic anisotropy in different directions. Ag doping improves the fracture toughness and thermal conductivity of η′-Cu6 Sn5 .