Journal of Physical Chemistry B, Vol.108, No.21, 6850-6855, 2004
Organization of coordination polyhedra in an amorphous binary alloy
The local and intermediate structure of a simulated metal-metalloid glass-forming alloy is reported. The model, due to Kob and Andersen, has been the subject of considerable study in the context of the glass transition. In the A(75)B(25) mixture the low-temperature coordination polyhedra about the B ("metalloid") particles are dominated by geometries based on either the capped trigonal prism or the square antiprism. As the concentration of B particles increases from 0.25 to 0.5, the B coordination changes from regular 8- and 9-fold polyhedra to distorted and irregular 6- and 7-fold geometries.