Ordered Phases in Cu2NiZn: A First-Principles Monte Carlo Study

S. I. Simak, A. V. Ruban, I. A. Abrikosov, H. L. Skriver, and B. Johansson
Phys. Rev. Lett. 81, 188 – Published 6 July 1998
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Abstract

Monte Carlo simulations based on effective interactions obtained from first-principles calculations reveal the existence of three ordered phases in ternary Cu2NiZn: (i) “modified”- L10 (0–600 K), (ii) L12 (600–850 K), and (iii) L10 (850–1200 K). This is in contrast to the generally accepted picture which assumes the existence of only two. We demonstrate that this sequence of phases is a consequence of the symmetry of the ground state and the magnitude of the dominating pair interactions. It agrees with available experimental data.

  • Received 4 September 1997

DOI:https://doi.org/10.1103/PhysRevLett.81.188

©1998 American Physical Society

Authors & Affiliations

S. I. Simak1, A. V. Ruban2, I. A. Abrikosov1, H. L. Skriver2, and B. Johansson1

  • 1Condensed Matter Theory Group, Physics Department, Uppsala University, S-75121 Uppsala, Sweden
  • 2Center for Atomic-scale Materials Physics and Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark

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Vol. 81, Iss. 1 — 6 July 1998

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