The solution energies of 4d metals in other 4d metals as well as the bcc-hcp structural energy differences in random 4d 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.
Bibliographical noteCopyright (1998) by the American Physical Society.
- TIGHT-BINDING THEORY
- INTERATOMIC POTENTIALS
- GROUND-STATE PROPERTIES