Tight-binding calculation of Ti-Rh--type phase diagram

Journal Article · Sun Feb 21 23:00:00 EST 1988 · Phys. Rev. Lett.; (United States)

DOI:https://doi.org/10.1103/PhysRevLett.60.716· OSTI ID:5419467

Sluiter, M; Turchi, P; Zezhong, Fu; de Fontaine, D

Tight-binding electronic band-structure calculations were combined with a free-energy expression from a statistical mechanical method called the cluster-variation method. The effective pair interactions used in the cluster-variation calculation were evaluated by the generalized perturbation method. Only d orbitals were included and the numbers of d electrons per atom were taken to be three for the pure A element and eight for the pure B. A phase diagram was constructed incorporating, for the first time, both fcc and bcc lattices and their simple-ordered superstructures. The calculated diagram agreed reasonably well with those determined empirically for Ti-Rh or Ti-Ir.

• Research Organization: Department of Materials Science and Mineral Engineering, University of California, Berkeley, California 94720
• OSTI ID: 5419467
• Journal Information: Phys. Rev. Lett.; (United States), Journal Name: Phys. Rev. Lett.; (United States) Vol. 60:8; ISSN PRLTA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
ALLOYS
BCC LATTICES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
DIAGRAMS
ENERGY
FCC LATTICES
FREE ENERGY
MECHANICS
PERTURBATION THEORY
PHASE DIAGRAMS
PHYSICAL PROPERTIES
RHENIUM ALLOYS
STATISTICAL MECHANICS
THERMODYNAMIC PROPERTIES
TITANIUM ALLOYS