# ALLOY DATABASE (references)

This page gives references concerning the alloy database.

## VASP

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

## Structures

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.