Ground-state properties of ordered, partially ordered, and random Cu-Au and Ni-Pt alloys

Andrei Ruban, I. A. Abrikosov, Hans Lomholt Skriver

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Abstract

We have studied the ground-state properties of ordered, partially ordered, and random Cu-Au and Ni-Pt alloys at the stoichiometric 1/4, 1/2, and 3/4 compositions in the framework of the multisublattice single-site (SS) coherent potential approximation (CPA). Charge-transfer effects in the random and the partially ordered alloys are included in the screened impurity model. The prefactor in the Madelung energy is determined by the requirement that the total energy obtained in direct SS CPA calculations should equal the total energy given by the Connolly-Williams expansion based on Green’s function calculations for the ordered alloys that do not rely on the single-site approximation. We find that the prefactor to a large degree is independent of a lattice constant, concentration, and a long-range-order parameter and may be considered constant for a given alloy system. The calculated heats of formation for the ordered alloys are in good agreement with experimental data. For all the alloys the calculated ordering energy and the equilibrium lattices parameters are found to be almost exact quadratic functions of the long-range-order parameter.
Original languageEnglish
JournalPhysical Review B
Volume51
Issue number19
Pages (from-to)12958-12968
ISSN2469-9950
DOIs
Publication statusPublished - 1995

Bibliographical note

Copyright (1995) by the American Physical Society.

Keywords

  • ELECTRONIC-STRUCTURE
  • PHASE-TRANSFORMATIONS
  • AG-AU
  • DENSITY-FUNCTIONAL THEORY
  • THERMAL-PROPERTIES
  • TRANSITION-METAL ALLOYS
  • COHERENT-POTENTIAL APPROXIMATION
  • RANDOM SUBSTITUTIONAL ALLOYS
  • TOTAL-ENERGY
  • DISORDERED ALLOYS

Cite this

Ruban, Andrei ; Abrikosov, I. A. ; Skriver, Hans Lomholt. / Ground-state properties of ordered, partially ordered, and random Cu-Au and Ni-Pt alloys. In: Physical Review B. 1995 ; Vol. 51, No. 19. pp. 12958-12968.
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abstract = "We have studied the ground-state properties of ordered, partially ordered, and random Cu-Au and Ni-Pt alloys at the stoichiometric 1/4, 1/2, and 3/4 compositions in the framework of the multisublattice single-site (SS) coherent potential approximation (CPA). Charge-transfer effects in the random and the partially ordered alloys are included in the screened impurity model. The prefactor in the Madelung energy is determined by the requirement that the total energy obtained in direct SS CPA calculations should equal the total energy given by the Connolly-Williams expansion based on Green’s function calculations for the ordered alloys that do not rely on the single-site approximation. We find that the prefactor to a large degree is independent of a lattice constant, concentration, and a long-range-order parameter and may be considered constant for a given alloy system. The calculated heats of formation for the ordered alloys are in good agreement with experimental data. For all the alloys the calculated ordering energy and the equilibrium lattices parameters are found to be almost exact quadratic functions of the long-range-order parameter.",
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author = "Andrei Ruban and Abrikosov, {I. A.} and Skriver, {Hans Lomholt}",
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Ground-state properties of ordered, partially ordered, and random Cu-Au and Ni-Pt alloys. / Ruban, Andrei; Abrikosov, I. A.; Skriver, Hans Lomholt.

In: Physical Review B, Vol. 51, No. 19, 1995, p. 12958-12968.

Research output: Contribution to journalJournal articleResearchpeer-review

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T1 - Ground-state properties of ordered, partially ordered, and random Cu-Au and Ni-Pt alloys

AU - Ruban, Andrei

AU - Abrikosov, I. A.

AU - Skriver, Hans Lomholt

N1 - Copyright (1995) by the American Physical Society.

PY - 1995

Y1 - 1995

N2 - We have studied the ground-state properties of ordered, partially ordered, and random Cu-Au and Ni-Pt alloys at the stoichiometric 1/4, 1/2, and 3/4 compositions in the framework of the multisublattice single-site (SS) coherent potential approximation (CPA). Charge-transfer effects in the random and the partially ordered alloys are included in the screened impurity model. The prefactor in the Madelung energy is determined by the requirement that the total energy obtained in direct SS CPA calculations should equal the total energy given by the Connolly-Williams expansion based on Green’s function calculations for the ordered alloys that do not rely on the single-site approximation. We find that the prefactor to a large degree is independent of a lattice constant, concentration, and a long-range-order parameter and may be considered constant for a given alloy system. The calculated heats of formation for the ordered alloys are in good agreement with experimental data. For all the alloys the calculated ordering energy and the equilibrium lattices parameters are found to be almost exact quadratic functions of the long-range-order parameter.

AB - We have studied the ground-state properties of ordered, partially ordered, and random Cu-Au and Ni-Pt alloys at the stoichiometric 1/4, 1/2, and 3/4 compositions in the framework of the multisublattice single-site (SS) coherent potential approximation (CPA). Charge-transfer effects in the random and the partially ordered alloys are included in the screened impurity model. The prefactor in the Madelung energy is determined by the requirement that the total energy obtained in direct SS CPA calculations should equal the total energy given by the Connolly-Williams expansion based on Green’s function calculations for the ordered alloys that do not rely on the single-site approximation. We find that the prefactor to a large degree is independent of a lattice constant, concentration, and a long-range-order parameter and may be considered constant for a given alloy system. The calculated heats of formation for the ordered alloys are in good agreement with experimental data. For all the alloys the calculated ordering energy and the equilibrium lattices parameters are found to be almost exact quadratic functions of the long-range-order parameter.

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KW - RANDOM SUBSTITUTIONAL ALLOYS

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KW - DISORDERED ALLOYS

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