Abstract
The solution energies of metals in other metals as well as the bcc-hcp structural energy differences in random alloys are calculated by density functional theory. It is shown that the crystal structure of the host plays a crucial role in the solid solubility. A local virtual bond approximation accounts for the calculated solution energies and explains the substantial reduction in structural energy caused by randomness.
- Received 8 August 1997
DOI:https://doi.org/10.1103/PhysRevLett.80.1240
©1998 American Physical Society