Energetics of transition-metal alloy formation: Ti, Zr, and Hf alloyed with the heavier 4d and 5d elements

R. E. Watson, M. Weinert, J. W. Davenport, and G. W. Fernando
Phys. Rev. B 39, 10761 – Published 15 May 1989
PDFExport Citation

Abstract

Total-energy calculations yielding heats of formation for ordered compounds of Ti, Zr, and Hf alloyed with Tc, Re, Ru, Os, Rh, Ir, Pd, and Pt are presented. There exist both experimentally based phase diagrams and a substantial number of experimental heats of formation for these systems, and the present results are in accord with these; e.g., the co-occurrence of compounds at differing compositions is correctly predicted. The heats, as a function of the fractional alloy composition x, generally differ markedly from the x(1-x) dependence so often envoked. An explanation of the heat behavior for the Ti-, Zr-, and Hf-depleted alloys is found in their densities of states and is associated with the d bands of the other alloy constituent being decoupled from the Fermi level.

  • Received 14 October 1988

DOI:https://doi.org/10.1103/PhysRevB.39.10761

©1989 American Physical Society

Authors & Affiliations

R. E. Watson, M. Weinert, J. W. Davenport, and G. W. Fernando

  • Department of Physics, Brookhaven National Laboratory, Upton, New York 11973

References (Subscription Required)

Click to Expand
Issue

Vol. 39, Iss. 15 — 15 May 1989

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
×