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

M. Mihalkovič and M. Widom
Phys. Rev. B 70, 144107 – Published 14 October 2004

Abstract

We calculate the cohesive energies of Fe-based glass-forming alloys in the BFeYZr quaternary system. Our ab initio calculations fully relax atomic positions and lattice parameters, yielding enthalpies of formation at T=0K. 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.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
3 More
  • Received 31 March 2004

DOI:https://doi.org/10.1103/PhysRevB.70.144107

©2004 American Physical Society

Authors & Affiliations

M. Mihalkovič* and M. Widom

  • Department of Physics, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA

  • *Also at Institute of Physics, Slovak Academy of Sciences, 84228 Bratislava, Slovakia.

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 70, Iss. 14 — 1 October 2004

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×