Computer simulation of amorphous alloy Fe100-xBx, x=14-25

Abstract

A simple approach to the computer simulation of the atomic structure and the calculation of the electronic structure of the amorphous metallic alloy Fe100-xBx is presented. The structural models are constructed by the classical thermodynamic simulation methods. The electronic states are described by a simple tight-binding Hamiltonian, with matrix elements calculated according to the Harrison parametrisation. The electronic structure is calculated by the recursion method. Problems in the use of the method are discussed. The results are compared with the results of more sophisticated approaches and with an experiment.