Abstract
Monte Carlo simulations based on effective interactions obtained from first-principles calculations reveal the existence of three ordered phases in ternary : (i) “modified”- (0–600 K), (ii) (600–850 K), and (iii) (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