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

S.I. Simak, Andrei Ruban, I.A. Abrikosov, Hans Lomholt Skriver, B. Johansson

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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"-L1(0) (0-600 K), (ii) L1(2) (600-850 K), and (iii) L1(0) (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.
Original languageEnglish
JournalPhysical Review Letters
Volume81
Issue number1
Pages (from-to)188-191
ISSN0031-9007
DOIs
Publication statusPublished - 1998

Bibliographical note

Copyright (1998) by the American Physical Society.

Keywords

  • NI-ZN SYSTEM
  • ALLOYS

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