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Title: Density-functional Monte-Carlo simulation of CuZn order-disorder transition

Abstract

We perform a Wang-Landau Monte Carlo simulation of a Cu 0.5Zn 0.5 order-disorder transition using 250 atoms and pairwise atom swaps inside a 5 x 5 x 5 BCC supercell. Each time step uses energies calculated from density functional theory (DFT) via the all-electron Korringa-Kohn- Rostoker method and self-consistent potentials. Here we find CuZn undergoes a transition from a disordered A2 to an ordered B2 structure, as observed in experiment. Our calculated transition temperature is near 870 K, comparing favorably to the known experimental peak at 750 K. We also plot the entropy, temperature, specific-heat, and short-range order as a function of internal energy.

Authors:
 [1];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1235839
Alternate Identifier(s):
OSTI ID: 1235961
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 93; Journal Issue: 2; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; 36 MATERIALS SCIENCE

Citation Formats

Khan, Suffian N., and Eisenbach, Markus. Density-functional Monte-Carlo simulation of CuZn order-disorder transition. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.93.024203.
Khan, Suffian N., & Eisenbach, Markus. Density-functional Monte-Carlo simulation of CuZn order-disorder transition. United States. doi:10.1103/PhysRevB.93.024203.
Khan, Suffian N., and Eisenbach, Markus. Mon . "Density-functional Monte-Carlo simulation of CuZn order-disorder transition". United States. doi:10.1103/PhysRevB.93.024203. https://www.osti.gov/servlets/purl/1235839.
@article{osti_1235839,
title = {Density-functional Monte-Carlo simulation of CuZn order-disorder transition},
author = {Khan, Suffian N. and Eisenbach, Markus},
abstractNote = {We perform a Wang-Landau Monte Carlo simulation of a Cu0.5Zn0.5 order-disorder transition using 250 atoms and pairwise atom swaps inside a 5 x 5 x 5 BCC supercell. Each time step uses energies calculated from density functional theory (DFT) via the all-electron Korringa-Kohn- Rostoker method and self-consistent potentials. Here we find CuZn undergoes a transition from a disordered A2 to an ordered B2 structure, as observed in experiment. Our calculated transition temperature is near 870 K, comparing favorably to the known experimental peak at 750 K. We also plot the entropy, temperature, specific-heat, and short-range order as a function of internal energy.},
doi = {10.1103/PhysRevB.93.024203},
journal = {Physical Review B},
number = 2,
volume = 93,
place = {United States},
year = {2016},
month = {1}
}

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Cited by: 3 works
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Works referenced in this record:

First-principles study of phase stability in Cu-Zn substitutional alloys
journal, September 1991


Stability of Hume-Rothery phases in Cu–Zn alloys at pressures up to 50 GPa
journal, December 2005

  • Degtyareva, V. F.; Degtyareva, O.; Sakharov, M. K.
  • Journal of Physics: Condensed Matter, Vol. 17, Issue 50
  • DOI: 10.1088/0953-8984/17/50/013

Phase stability in binary alloys
journal, March 1971


Thermodynamic reevaluation of the Cu-Zn system
journal, August 1993

  • Kowalski, M.; Spencer, P. J.
  • Journal of Phase Equilibria, Vol. 14, Issue 4
  • DOI: 10.1007/BF02671961

Obtaining Ising-like expansions for binary alloys from first principles
journal, October 2002

  • Zunger, Alex; Wang, L. G.; Hart, Gus L. W.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 10, Issue 6
  • DOI: 10.1088/0965-0393/10/6/306

Configurational thermodynamics of alloys from first principles: effective cluster interactions
journal, March 2008


Structure of ordered and disordered α -brass
journal, February 2001


Concentration Waves and Fermi Surfaces in Random Metallic Alloys
journal, January 1983


Zn 67 Mössbauer investigation of Cu-Zn alloys at high pressure
journal, October 1989


High-Entropy Alloys: A Critical Review
journal, April 2014


Lattice Softening, Phase Stability and Elastic Anomaly of the β-Au-Cu-Zn Alloys
journal, November 1972

  • Murakami, Yūichiro
  • Journal of the Physical Society of Japan, Vol. 33, Issue 5
  • DOI: 10.1143/JPSJ.33.1350

On the calculation of the energy of a Bloch wave in a metal
journal, August 1947


Solution of the Schrödinger Equation in Periodic Lattices with an Application to Metallic Lithium
journal, June 1954


Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications
journal, August 2011


Order- N Multiple Scattering Approach to Electronic Structure Calculations
journal, October 1995


Simplification of total-energy and pressure calculations in solids
journal, May 1974


A local exchange-correlation potential for the spin polarized case. i
journal, July 1972


Monte carlo study of the phase diagrams of binary alloys with face centered cubic lattice structure
journal, September 1981


Convergence for the Wang-Landau density of states
journal, December 2011


The propagation of order in co-operative phenomena
journal, July 1940


Neutron Diffraction Study of Short-Range Order in β -CuZn
journal, June 1963