ALLOY DATABASE (references)

This page gives references concerning the alloy database.


All calculations use VASP, a plane-wave electronic density functional theory program. Technical explanations can be found in:
G. Kresse and J. Hafner, Phys. Rev. B 47 (1993) RC558
G. Kresse and J. Furthmuller, Phys. Rev. B 54 (1996) 11169
Ultrasoft pseudopotentials and PAW potentials are described in:
D. Vanderbilt, Phys. Rev. B 41 (1990) 7892
G. Kresse and J. Hafner, J. Phys. Condens. Matter 6 (1994) 8245
P. Blochl, Phys. Rev. B 50 (1991) 13115
G. Kresse and D. Joubert, Phys. Rev. B 59 (1999) 1758


Sources of crystal structure information include models we created by hand, individually published structure determinations, and the standard references listed below
P. Villars, Pearson's Handbook: Desk Edition (ASM, 1997)
J.L.C. Daams, P. Villars and J.H.N. van Vucht, Atlas of crystal structure types for intermetallic phases (ASM, 1991)
P. Villars and A. Prince and H. Okamoto Handbook of ternary alloy phase diagrams (ASM, 1995)
T. B. Massalski and others, Binary Alloy Phase Diagrams (ASM, 1990)
H. Okamoto, ed., Desk Handbook: Phase Diagrams for Binary Alloys (ASM, 2000)

Our publications

Published data
M. Widom and M. Mihalkovic, "Stability of Fe-based alloys with structure type C6Cr23", Submitted to J. Mat. Res. 2004 (cond-mat/0407633)
M. Mihalkovic and M. Widom, "First-principles prediction of a decagonal quasicrystal containing Boron", Phys. Rev. Lett. 93 (2004) 095507 (reprint)
M. Mihalkovic and M. Widom, "Cohesive energies of Fe-based glass-forming alloys", Phys. Rev. B to appear 2004 (cond-mat/0405298)
M. Mihalkovic and M. Widom, "Quasicrystal approximants with novel compositions and structures", MRS Symp. Proc. 805 (2004) (reprint)
M. Widom and M. Mihalkovic, "Order-disorder transition in a Cd-Ca quasicrystal approximant", MRS. Symp. Proc. 805 (2004) (reprint)

Online resources

Curtarolo group binary alloy project
Curtarolo, Morgan and Ceder, ab-initio evaluation of 80 binary alloys
Mehl's crystal lattice structure database
NIMS materials database and Pauling Files
CAMP (Skriver) energy/modulus databases
Sluiter's compilation of 1st principles formation enthalpies
qhull program to evaluate convex hulls.