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Title: Revisiting the revised Ag-Pt phase diagram

Abstract

Because of the important applications of platinum alloys and related platinum-group-metals phases, complete phase diagrams for these systems are important for materials engineering. The currently accepted phase diagram for the Ag-Pt system is questionable because of its disagreement with earlier experiments and because of its claim for a lone ordered structure at 53%-Pt which was not characterized and which contradicts both computational predictions and analogy to the isoelectronic system Cu-Pt. A complete re-examination of the Ag-Pt system by computational and experimental means suggests a phase diagram similar to the isoelectronic system Cu-Pt. The unknown compound, claimed to be 53%-Pt, is found to be the L11 structure at 50%-Pt.

Authors:
ORCiD logo [1];  [1];  [1]; ORCiD logo [1];  [2];  [3];  [3];  [4]; ORCiD logo [5];  [6];  [7]
  1. Brigham Young Univ., Provo, UT (United States)
  2. Delft Univ. of Technology (Netherlands)
  3. Nelson Mandela Metropolitan University, Port Elizabeth, (South Africa)
  4. Univ. of Cape Town (South Africa)
  5. Macquarie Univ., NSW (Australia)
  6. Northwestern Univ., Evanston, IL (United States); Citrine Informatics, Redwood City, CA (United States)
  7. Northwestern Univ., Evanston, IL (United States)
Publication Date:
Research Org.:
Northwestern Univ., Evanston, IL (United States)
Sponsoring Org.:
National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES); National Institute of Standards and Technology (NIST)
OSTI Identifier:
1533457
Alternate Identifier(s):
OSTI ID: 1398686
Grant/Contract Number:  
FG02-07ER46433; 70NANB14H012; DEFG02-07ER46433
Resource Type:
Accepted Manuscript
Journal Name:
Acta Materialia
Additional Journal Information:
Journal Volume: 124; Journal Issue: C; Journal ID: ISSN 1359-6454
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Materials Science; Metallurgy & Metallurgical Engineering; Platinum alloys; Cluster expansion; Phase diagrams; Ag-Pt

Citation Formats

Hart, Gus L. W., Nelson, Lance J., Vanfleet, Richard R., Campbell, Branton J., Sluiter, Marcel H. F., Neethling, Jan H., Olivier, Ezra J., Allies, Soraya, Lang, Candace I., Meredig, Bryce, and Wolverton, Christopher. Revisiting the revised Ag-Pt phase diagram. United States: N. p., 2016. Web. doi:10.1016/j.actamat.2016.10.053.
Hart, Gus L. W., Nelson, Lance J., Vanfleet, Richard R., Campbell, Branton J., Sluiter, Marcel H. F., Neethling, Jan H., Olivier, Ezra J., Allies, Soraya, Lang, Candace I., Meredig, Bryce, & Wolverton, Christopher. Revisiting the revised Ag-Pt phase diagram. United States. https://doi.org/10.1016/j.actamat.2016.10.053
Hart, Gus L. W., Nelson, Lance J., Vanfleet, Richard R., Campbell, Branton J., Sluiter, Marcel H. F., Neethling, Jan H., Olivier, Ezra J., Allies, Soraya, Lang, Candace I., Meredig, Bryce, and Wolverton, Christopher. Tue . "Revisiting the revised Ag-Pt phase diagram". United States. https://doi.org/10.1016/j.actamat.2016.10.053. https://www.osti.gov/servlets/purl/1533457.
@article{osti_1533457,
title = {Revisiting the revised Ag-Pt phase diagram},
author = {Hart, Gus L. W. and Nelson, Lance J. and Vanfleet, Richard R. and Campbell, Branton J. and Sluiter, Marcel H. F. and Neethling, Jan H. and Olivier, Ezra J. and Allies, Soraya and Lang, Candace I. and Meredig, Bryce and Wolverton, Christopher},
abstractNote = {Because of the important applications of platinum alloys and related platinum-group-metals phases, complete phase diagrams for these systems are important for materials engineering. The currently accepted phase diagram for the Ag-Pt system is questionable because of its disagreement with earlier experiments and because of its claim for a lone ordered structure at 53%-Pt which was not characterized and which contradicts both computational predictions and analogy to the isoelectronic system Cu-Pt. A complete re-examination of the Ag-Pt system by computational and experimental means suggests a phase diagram similar to the isoelectronic system Cu-Pt. The unknown compound, claimed to be 53%-Pt, is found to be the L11 structure at 50%-Pt.},
doi = {10.1016/j.actamat.2016.10.053},
journal = {Acta Materialia},
number = C,
volume = 124,
place = {United States},
year = {Tue Nov 15 00:00:00 EST 2016},
month = {Tue Nov 15 00:00:00 EST 2016}
}

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Cited by: 23 works
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Works referenced in this record:

The AFLOW standard for high-throughput materials science calculations
journal, October 2015


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

Interatomic potential for accurate phonons and defects in UO2
journal, March 2014


Evolutionary approach for determining first-principles hamiltonians
journal, April 2005

  • Hart, Gus L. W.; Blum, Volker; Walorski, Michael J.
  • Nature Materials, Vol. 4, Issue 5
  • DOI: 10.1038/nmat1374

Monte Carlo simulations of the structure of Pt-based bimetallic nanoparticles
journal, July 2012


Generating derivative structures at a fixed concentration
journal, June 2012


Projector augmented-wave method
journal, December 1994


An improved interatomic potential for xenon in UO 2 : a combined density functional theory/genetic algorithm approach
journal, February 2014


Determination of the elastic tensor in low-symmetry structures
journal, July 1998


Theoretical investigation of bulk ordering and surface segregation in Ag-Pd and other isoelectornic alloys
journal, February 2007


Alloy models with the embedded-atom method
journal, June 1989


Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys
journal, September 2005


UNCLE: a code for constructing cluster expansions for arbitrary lattices with minimal user-input
journal, June 2009

  • Lerch, D.; Wieckhorst, O.; Hart, G. L. W.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 5
  • DOI: 10.1088/0965-0393/17/5/055003

Algorithm for generating derivative structures
journal, June 2008


First-Principles Predictions of Yet-Unobserved Ordered Structures in the Ag-Pd Phase Diagram
journal, September 2001


Generalized cluster description of multicomponent systems
journal, November 1984

  • Sanchez, J. M.; Ducastelle, F.; Gratias, D.
  • Physica A: Statistical Mechanics and its Applications, Vol. 128, Issue 1-2
  • DOI: 10.1016/0378-4371(84)90096-7

The high-throughput highway to computational materials design
journal, February 2013

  • Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno
  • Nature Materials, Vol. 12, Issue 3
  • DOI: 10.1038/nmat3568

A revision of the binary system AgPt
journal, June 1996


AFLOW: An automatic framework for high-throughput materials discovery
journal, June 2012


A high-throughput infrastructure for density functional theory calculations
journal, June 2011


Force constants for substitutional alloys
journal, February 1999

  • Sluiter, Marcel H. F.; Weinert, M.; Kawazoe, Yoshiyuki
  • Physical Review B, Vol. 59, Issue 6
  • DOI: 10.1103/PhysRevB.59.4100

Ab initio calculation of the phase stability in Au-Pd and Ag-Pt alloys
journal, May 2006


Ground-state characterizations of systems predicted to exhibit L 1 1 or L 1 3 crystal structures
journal, February 2012


The Ag-Pt (Silver-Platinum) system
journal, August 1987

  • Karakaya, I.; Thompson, W. T.
  • Bulletin of Alloy Phase Diagrams, Vol. 8, Issue 4
  • DOI: 10.1007/BF02869269

Cluster expansion made easy with Bayesian compressive sensing
journal, October 2013


Generating derivative structures from multilattices: Algorithm and application to hcp alloys
journal, July 2009


A hybrid computational–experimental approach for automated crystal structure solution
journal, November 2012

  • Meredig, Bryce; Wolverton, C.
  • Nature Materials, Vol. 12, Issue 2
  • DOI: 10.1038/nmat3490

Low-dimensional lattice basis reduction revisited
journal, October 2009


Works referencing / citing this record:

Reversed size-dependent stabilization of ordered nanophases
journal, April 2019


Machine-learning the configurational energy of multicomponent crystalline solids
journal, November 2018


Automated crystal structure solution from powder diffraction data: Validation of the first-principles-assisted structure solution method
journal, November 2017


Reversed size-dependent stabilization of ordered nanophases
journal, April 2019