Ab initio investigation of elastic properties of dilute Cu alloys for high-gradient accelerating structures
Abstract
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.
- Authors:
-
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program
- OSTI Identifier:
- 1907778
- Alternate Identifier(s):
- OSTI ID: 1897275
- Report Number(s):
- LA-UR-22-26206
Journal ID: ISSN 0021-8979; TRN: US2312319
- Grant/Contract Number:
- 89233218CNA000001
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Applied Physics
- Additional Journal Information:
- Journal Volume: 132; Journal Issue: 17; Journal ID: ISSN 0021-8979
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Wang, Gaoxue, Simakov, Evgenya Ivanovna, and Perez, Danny. Ab initio investigation of elastic properties of dilute Cu alloys for high-gradient accelerating structures. United States: N. p., 2022.
Web. doi:10.1063/5.0106880.
Wang, Gaoxue, Simakov, Evgenya Ivanovna, & Perez, Danny. Ab initio investigation of elastic properties of dilute Cu alloys for high-gradient accelerating structures. United States. https://doi.org/10.1063/5.0106880
Wang, Gaoxue, Simakov, Evgenya Ivanovna, and Perez, Danny. Fri .
"Ab initio investigation of elastic properties of dilute Cu alloys for high-gradient accelerating structures". United States. https://doi.org/10.1063/5.0106880. https://www.osti.gov/servlets/purl/1907778.
@article{osti_1907778,
title = {Ab initio investigation of elastic properties of dilute Cu alloys for high-gradient accelerating structures},
author = {Wang, Gaoxue and Simakov, Evgenya Ivanovna and Perez, Danny},
abstractNote = {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.},
doi = {10.1063/5.0106880},
journal = {Journal of Applied Physics},
number = 17,
volume = 132,
place = {United States},
year = {Fri Nov 04 00:00:00 EDT 2022},
month = {Fri Nov 04 00:00:00 EDT 2022}
}
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