Ab initio investigation of elastic properties of dilute Cu alloys for high-gradient accelerating structures

• Published in: Journal of applied physics 2022-11, Vol.132 (17)
• Main Authors: Wang, Gaoxue, Simakov, Evgenya I., Perez, Danny
• Format: Article
• Language: English
• Subjects: Applied physics; Copper base alloys; Density functional theory; Dilution; Elastic properties; Mathematical analysis; Performance prediction; Shear modulus; Solid solutions; Solution strengthening; Specific heat; Temperature dependence; Thermal expansion
• ISSN: 0021-8979; 1089-7550
• DOI: 10.1063/5.0106880

The elastic properties and solid solution strengthening of several Cu alloys that may be promising for high gradient applications were studied using ab initio calculations based on density functional theory. Specifically, the temperature and solute concentration dependence of elastic properties including bulk and shear moduli, thermal expansion coefficient, and heat capacity of these alloys were calculated. We found that the bulk and shear moduli are linearly dependent on the solute concentration in the dilute regime and change significantly for different Cu alloys. The thermal expansion coefficient and heat capacity are comparatively less sensitive to solute concentrations. Solid solution strengthening is observed to be linearly correlated with the change of lattice parameter of Cu. This work provides an in-depth understanding of the elastic properties of Cu alloys, which is key for predicting their performance at high gradient in normal conducting accelerating structures.