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Title: Thermodynamics and kinetics of ordered and disordered Cu/Au alloys from first principles calculations

Authors:
; ; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1562990
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Alloys and Compounds
Additional Journal Information:
Journal Name: Journal of Alloys and Compounds Journal Volume: 809 Journal Issue: C; Journal ID: ISSN 0925-8388
Publisher:
Elsevier
Country of Publication:
Netherlands
Language:
English

Citation Formats

Pandey, Shubham, Koch, Robert J., Li, Guangfang, Misture, Scott T., Wang, Hui, and Phillpot, Simon R. Thermodynamics and kinetics of ordered and disordered Cu/Au alloys from first principles calculations. Netherlands: N. p., 2019. Web. doi:10.1016/j.jallcom.2019.07.327.
Pandey, Shubham, Koch, Robert J., Li, Guangfang, Misture, Scott T., Wang, Hui, & Phillpot, Simon R. Thermodynamics and kinetics of ordered and disordered Cu/Au alloys from first principles calculations. Netherlands. https://doi.org/10.1016/j.jallcom.2019.07.327
Pandey, Shubham, Koch, Robert J., Li, Guangfang, Misture, Scott T., Wang, Hui, and Phillpot, Simon R. Fri . "Thermodynamics and kinetics of ordered and disordered Cu/Au alloys from first principles calculations". Netherlands. https://doi.org/10.1016/j.jallcom.2019.07.327.
@article{osti_1562990,
title = {Thermodynamics and kinetics of ordered and disordered Cu/Au alloys from first principles calculations},
author = {Pandey, Shubham and Koch, Robert J. and Li, Guangfang and Misture, Scott T. and Wang, Hui and Phillpot, Simon R.},
abstractNote = {},
doi = {10.1016/j.jallcom.2019.07.327},
journal = {Journal of Alloys and Compounds},
number = C,
volume = 809,
place = {Netherlands},
year = {2019},
month = {11}
}

Works referenced in this record:

Monovacancies and divacancies in copper
journal, November 1999


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Monovacancy and divacancy formation and migration in copper: A first-principles theory
journal, September 2004


A comparative investigation of the behaviors of H in Au and Ag from first principles
journal, March 2016

  • Han, Quan-Fu; Zhou, Zhen-Yu; Ma, Yuming
  • Modelling and Simulation in Materials Science and Engineering, Vol. 24, Issue 4
  • DOI: 10.1088/0965-0393/24/4/045009

Evolution of nanoporosity in dealloying
journal, March 2001

  • Erlebacher, Jonah; Aziz, Michael J.; Karma, Alain
  • Nature, Vol. 410, Issue 6827, p. 450-453
  • DOI: 10.1038/35068529

Self-consistent calculations of the energy bands and bonding properties of B 12 C 3
journal, July 1990


Solution of Schrödinger’s equation for large systems
journal, December 1989

  • Teter, Michael P.; Payne, Michael C.; Allan, Douglas C.
  • Physical Review B, Vol. 40, Issue 18
  • DOI: 10.1103/PhysRevB.40.12255

Projector augmented-wave method
journal, December 1994


Structural stability and lattice defects in copper: Ab initio , tight-binding, and embedded-atom calculations
journal, May 2001


Special quasirandom structures
journal, July 1990


Thermally induced transformations of Au@Cu 2 O core–shell nanoparticles into Au–Cu nanoparticles from temperature-programmed in situ powder X-ray diffraction
journal, May 2019

  • Koch, Robert; Li, Guangfang; Pandey, Shubham
  • Journal of Applied Crystallography, Vol. 52, Issue 3
  • DOI: 10.1107/S1600576719004497

Ab initiomolecular dynamics for liquid metals
journal, January 1993


Calculations of the properties of self-interstitials and vacancies in the face-centred cubic metals Cu, Ag and Au
journal, December 1983


Adaptive Crystal Structures: CuAu and NiPt
journal, January 2003


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

The Au−Cu (Gold-Copper) system
journal, October 1987

  • Okamoto, H.; Chakrabarti, D. J.; Laughlin, D. E.
  • Journal of Phase Equilibria, Vol. 8, Issue 5
  • DOI: 10.1007/BF02893155

Carving at the Nanoscale: Sequential Galvanic Exchange and Kirkendall Growth at Room Temperature
journal, December 2011


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


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


Efficient stochastic generation of special quasirandom structures
journal, September 2013


Direct Solution Synthesis of Intermetallic AuCu and AuCu 3 Nanocrystals and Nanowire Networks
journal, February 2005

  • Sra, Amandeep K.; Ewers, Trevor D.; Schaak, Raymond E.
  • Chemistry of Materials, Vol. 17, Issue 4
  • DOI: 10.1021/cm0484450

Vacancy concentrations in metals
journal, February 1978


First-principles calculations for vacancy formation energies in Cu and Al; non-local effect beyond the LSDA and lattice distortion
journal, February 1999


Absolute vacancy concentrations in noble metals and some of their alloys
journal, October 1994