Cohesive energies of Fe-based glass-forming alloys

Details Cohesive energies of Fe-based glass-forming alloys Cohesive energies of Fe-based glass-forming alloys

2004-05-13

arxiv.org/abs/cond-mat/0405298v1

Physics

Condensed Matter

Materials Science

16 pages, 10 figures 4 tables, submitted to Phys. Rev. B

Scientific paper

We calculate the cohesive energies of Fe-based glass-forming alloys in the B-Fe-Y-Zr quaternary system. Our {\it ab-initio} calculations fully relax atomic positions and lattice parameters yielding enthalpies of mixing at T=0K. We examine both the 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.

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