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

Wang, Gaoxue; Simakov, Evgenya Ivanovna; Perez, Danny

doi:10.1063/5.0106880

Title: 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:

^[1];

^[1]

Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Publication Date:: Fri Nov 04 00:00:00 EDT 2022

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.

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                    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

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                    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.

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

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Effect of titanium and zirconium carbide interphases on the thermal conductivity and interfacial heat transfers in copper/diamond composite materials journal, May 2019

Formation of a super-saturated solid solution in the AgCu system by mechanical alloying journal, March 1991

Structural stability and elastic property of the L12 ordered Co3(Al,W) precipitate journal, October 2006

A universal equation of state for solids journal, July 1986

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Structural properties of copper journal, February 2001

Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle . journal, January 1929

New source technologies and their impact on future light sources journal, October 2010

First principles phonon calculations in materials science journal, November 2015

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Atomic Radii in Crystals journal, November 1964

New Way for Probing Bond Strength journal, February 2020

Atomistic modeling of the coupling between electric field and bulk plastic deformation in fcc metals journal, March 2022

Ab initio Cu alloy design for high-gradient accelerating structures journal, March 2022

The Elastic Behaviour of a Crystalline Aggregate journal, May 1952

High gradient experiments with X -band cryogenic copper accelerating cavities journal, October 2018

New local field quantity describing the high gradient limit of accelerating structures journal, October 2009

Strengthening Mechanisms in Nickel-Copper Alloys: A Review journal, October 2020

Modelling solid solution hardening in stainless steels journal, January 2006

Stochastic Model of Breakdown Nucleation under Intense Electric Fields journal, March 2018

First-principles phonon calculations of thermal expansion in Ti 3 SiC 2 , Ti 3 AlC 2 , and Ti 3 GeC 2 journal, May 2010

High-gradient rf tests of welded X -band accelerating cavities journal, August 2021

Advances in high gradient normal conducting accelerator structures journal, November 2018

Theory of electric field breakdown nucleation due to mobile dislocations journal, August 2019

Modelling mechanical properties for non-hardenable aluminium alloys journal, November 2007

Experimental determinations of the Lorenz number journal, January 1993

On the role of solute atom — dislocation elastic interaction in solid solution hardening of Cu single crystals journal, April 1981

Elastic Properties of Metals and Alloys. II. Copper journal, October 1974

Phonon dispersion measured directly from molecular dynamics simulations journal, October 2011

Experimental measurements of rf breakdowns and deflecting gradients in mm-wave metallic accelerating structures journal, May 2016

Solid-solution hardening journal, January 1993

Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al-Ti journal, March 2010

Melting curves of metals with excited electrons in the quasiharmonic approximation journal, December 2015

Solid solution hardening of copper crystals journal, September 1974

Generalized Gradient Approximation Made Simple
journal, October 1996

Effect of titanium and zirconium carbide interphases on the thermal conductivity and interfacial heat transfers in copper/diamond composite materials
journal, May 2019

Formation of a super-saturated solid solution in the AgCu system by mechanical alloying
journal, March 1991

Structural stability and elastic property of the L12 ordered Co3(Al,W) precipitate
journal, October 2006

A universal equation of state for solids
journal, July 1986

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Structural properties of copper
journal, February 2001

Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle .
journal, January 1929

New source technologies and their impact on future light sources
journal, October 2010

First principles phonon calculations in materials science
journal, November 2015

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Atomic Radii in Crystals
journal, November 1964

New Way for Probing Bond Strength
journal, February 2020

Atomistic modeling of the coupling between electric field and bulk plastic deformation in fcc metals
journal, March 2022

Ab initio Cu alloy design for high-gradient accelerating structures
journal, March 2022

The Elastic Behaviour of a Crystalline Aggregate
journal, May 1952

High gradient experiments with $X$ -band cryogenic copper accelerating cavities
journal, October 2018

New local field quantity describing the high gradient limit of accelerating structures
journal, October 2009

Strengthening Mechanisms in Nickel-Copper Alloys: A Review
journal, October 2020

Modelling solid solution hardening in stainless steels
journal, January 2006

Stochastic Model of Breakdown Nucleation under Intense Electric Fields
journal, March 2018

First-principles phonon calculations of thermal expansion in ${Ti}_{3} {SiC}_{2}$ , ${Ti}_{3} {AlC}_{2}$ , and ${Ti}_{3} {GeC}_{2}$
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High-gradient rf tests of welded $X$ -band accelerating cavities
journal, August 2021

Advances in high gradient normal conducting accelerator structures
journal, November 2018

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journal, August 2019

Modelling mechanical properties for non-hardenable aluminium alloys
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Experimental determinations of the Lorenz number
journal, January 1993

On the role of solute atom — dislocation elastic interaction in solid solution hardening of Cu single crystals
journal, April 1981

Elastic Properties of Metals and Alloys. II. Copper
journal, October 1974

Phonon dispersion measured directly from molecular dynamics simulations
journal, October 2011

Experimental measurements of rf breakdowns and deflecting gradients in mm-wave metallic accelerating structures
journal, May 2016

Solid-solution hardening
journal, January 1993

Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al-Ti
journal, March 2010

Melting curves of metals with excited electrons in the quasiharmonic approximation
journal, December 2015

Solid solution hardening of copper crystals
journal, September 1974