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.
Bibliographical noteCopyright (1998) by the American Physical Society.
- NI-ZN SYSTEM