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

Pandey, Shubham; Koch, Robert J.; Li, Guangfang; Misture, Scott T.; Wang, Hui; Phillpot, Simon R.

doi:10.1016/j.jallcom.2019.07.327

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

Authors:: Pandey, Shubham; Koch, Robert J.; Li, Guangfang; Misture, Scott T.; Wang, Hui; Phillpot, Simon R.

Publication Date:: Fri Nov 01 00:00:00 EDT 2019

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.

Copy to clipboard


                    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

Copy to clipboard


                    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.

Copy to clipboard


                    
@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         = {Fri Nov 01 00:00:00 EDT 2019},

  month        = {Fri Nov 01 00:00:00 EDT 2019}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1016/j.jallcom.2019.07.327

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 7 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Monovacancies and divacancies in copper
journal, November 1999

Neumann, G.; Tölle, V.; Tuijn, C.
Physica B: Condensed Matter, Vol. 271, Issue 1-4
DOI: 10.1016/S0921-4526(99)00209-4

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

Andersson, D. A.; Simak, S. I.
Physical Review B, Vol. 70, Issue 11
DOI: 10.1103/PhysRevB.70.115108

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

Projector augmented-wave method
journal, December 1994

Blöchl, P. E.
Physical Review B, Vol. 50, Issue 24, p. 17953-17979
DOI: 10.1103/PhysRevB.50.17953

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

Mishin, Y.; Mehl, M. J.; Papaconstantopoulos, D. A.
Physical Review B, Vol. 63, Issue 22
DOI: 10.1103/PhysRevB.63.224106

Special quasirandom structures
journal, July 1990

Zunger, Alex; Wei, S.-H.; Ferreira, L. G.
Physical Review Letters, Vol. 65, Issue 3, p. 353-356
DOI: 10.1103/PhysRevLett.65.353

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Kresse, G.; Hafner, J.
Physical Review B, Vol. 47, Issue 1, p. 558-561
DOI: 10.1103/PhysRevB.47.558

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

Lam, N. Q.; Dagens, L.; Doan, N. V.
Journal of Physics F: Metal Physics, Vol. 13, Issue 12
DOI: 10.1088/0305-4608/13/12/009

Adaptive Crystal Structures: CuAu and NiPt
journal, January 2003

Sanati, M.; Wang, L. G.; Zunger, Alex
Physical Review Letters, Vol. 90, Issue 4
DOI: 10.1103/PhysRevLett.90.045502

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

Gonzalez, E.; Arbiol, J.; Puntes, V. F.
Science, Vol. 334, Issue 6061
DOI: 10.1126/science.1212822

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

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

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

Kresse, G.; Joubert, D.
Physical Review B, Vol. 59, Issue 3, p. 1758-1775
DOI: 10.1103/PhysRevB.59.1758

Efficient stochastic generation of special quasirandom structures
journal, September 2013

van de Walle, A.; Tiwary, P.; de Jong, M.
Calphad, Vol. 42
DOI: 10.1016/j.calphad.2013.06.006

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

Siegel, R. W.
Journal of Nuclear Materials, Vol. 69-70
DOI: 10.1016/0022-3115(78)90240-4

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

Hoshino, T.; Papanikolaou, N.; Zeller, R.
Computational Materials Science, Vol. 14, Issue 1-4
DOI: 10.1016/S0927-0256(98)00072-X

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

Hehenkamp, Th.
Journal of Physics and Chemistry of Solids, Vol. 55, Issue 10
DOI: 10.1016/0022-3697(94)90110-4

Similar Records in DOE PAGES and OSTI.GOV collections:

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

Journal Article Pandey, Shubham ; Koch, Robert J. ; Li, Guangfang ; ... - Journal of Alloys and Compounds

Not provided.
https://doi.org/10.1016/j.jallcom.2019.07.327
Structural, vibrational, and thermodynamic properties of ordered and disordered Ni $_{1 - x}$ Pt $_{x}$ alloys from first-principles calculations

Journal Article Shang, S. L. ; Wang, Y. ; Kim, D. E. ; ... - Physical Review B
Cited by 42
https://doi.org/10.1103/PhysRevB.83.144204
First-principles theory of short-range order in size-mismatched metal alloys: Cu-Au, Cu-Ag, and Ni-Au

Journal Article Wolverton, C ; Ozolins, V ; Zunger, A - Physical Review, B: Condensed Matter

We describe a first-principles technique for calculating the short-range order (SRO) in disordered alloys, even in the presence of large anharmonic atomic relaxations. The technique is applied to several alloys possessing large size mismatch: Cu-Au, Cu-Ag, Ni-Au, and Cu-Pd. We find the following: (i) The calculated SRO in Cu-Au alloys peaks at (or near) the {l_angle}100{r_angle} point for all compositions studied, in agreement with diffuse scattering measurements. (ii) A fourfold splitting of the X-point SRO exists in both Cu{sub 0.75}Au{sub 0.25} and Cu{sub 0.70}Pd{sub 0.30}, although qualitative differences in the calculated energetics for these two alloys demonstrate that the splittingmore »« less
https://doi.org/10.1103/PhysRevB.57.4332
Formation of an ordered intermetallic phase from a disordered solid solution -- A study using first-principles calculations in Al-Li alloys

Journal Article Banerjee, S ; Arya, A ; Das, G P - Acta Materialia

The formation of the ordered L1{sub 2} phase in Al-Li binary solid solutions has been studied using first-principles electronic structure calculations in conjunction with the static concentration wave model. The effective multisite interactions have been determined by using Connolly-Williams prescription in the tetrahedron-octahedron (TO) cluster approximation for the f.c.c. lattice. The resulting Landau plots (free energy versus order parameter) have pointed out the temperatures below which instabilities with respect to ordering develops. Free energy-composition plots have been used for identifying the positions of the phase boundaries and of the critical spinodal. The results of this theoretical investigation have been presentedmore »« less
https://doi.org/10.1016/S1359-6454(96)00195-4
Accurate prediction of short-range order and its effect on thermodynamic, structural, and electronic properties of disordered alloys: exemplified in archetypical Cu₃Au

Journal Article Morris, Will ; Johnson, Duane D. ; Singh, Prashant - Materials Today Communications

Electronic-structure methods based on density-functional theory (DFT) were used to quantify the effect of chemical short-range order (SRO) on thermodynamic, structural, and electronic properties of archetypal face-centered-cubic (fcc) Cu3Au alloy. We showed that SRO can be tuned to alter bonding and lattice dynamics (i.e., phonons) and detail how these properties are changed with SRO. Thermodynamically favorable SRO significantly improved the phase stability of fcc Cu3Au from -0.0343 eV-atom^-1to –0.0682 eV-atom^-1. We used our DFT-based linear-response theory to predict SRO and its electronic origin, and accurately estimate the observed transition temperature, ordering instability (L1₂), and Warren-Cowley SRO parameters, in agreementmore »« less
https://doi.org/10.1016/j.mtcomm.2023.106214

Similar Records

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

Citation Formats

Monovacancies and divacancies in copper journal, November 1999

Generalized Gradient Approximation Made Simple journal, October 1996

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

Evolution of nanoporosity in dealloying journal, March 2001

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

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

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

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

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

Monovacancies and divacancies in copper
journal, November 1999

Generalized Gradient Approximation Made Simple
journal, October 1996

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

Evolution of nanoporosity in dealloying
journal, March 2001

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

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

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

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

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