Ab initio calculations of cohesive energies of Fe-based glass-forming alloys

Abstract

We calculate the cohesive energies of Fe-based glass-forming alloys in the B-Fe-Y-Zr quaternary system. Our ab initio calculations fully relax atomic positions and lattice parameters, yielding enthalpies of formation at T=0 K. We examine all known equilibrium and metastable phases as well as a selection of plausible structures drawn from related alloy systems. This method generally reproduces experimentally determined phase diagrams while providing additional information about energetics of metastable and unstable structures. In particular we can identify crystalline structures whose formation competes with the metallic glass. In some cases we identify previously unknown structures or observe possible errors in the experimental phase diagrams.