Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

First-principles study of phase stability of Ti--Al intermetallic compounds

Journal Article · · Journal of Materials Research; (United States)
;  [1];  [2]
  1. Department of Materials Science and Mineral Engineering, University of California at Berkeley, Berkeley, California 94720 (United States) Materials Science Division, Lawrence Berkeley Laboratory, Berkeley, California 94720 (United States)
  2. SRI International, Menlo Park, California 94025 (United States)
+ Show Author Affiliations

Thermodynamic and structural properties of fcc- and hcp-based Ti--Al alloys are calculated from first-principles and are used to perform an [ital ab] [ital initio] study of phase stability for the intermetallic compounds in this system. The full potential linear muffin tin orbital method is used to determine heats of formation and other zero-temperature properties of 9 fcc- and 7 hcp-based intermetallic compounds, as well as of elemental fcc and hcp Ti and Al. From the results of these calculations, sets of effective cluster interactions are derived and are used in a cluster variation method calculation of the solid-state portion of the composition-temperature phase diagram for fcc- and hcp-based alloy phases. The results of our calculations are compared with those of experimental studies of stable and metastable phases in the Ti--Al system.

DOE Contract Number:
AC03-76SF00098
OSTI ID:
6033400
Journal Information:
Journal of Materials Research; (United States), Journal Name: Journal of Materials Research; (United States) Vol. 8:10; ISSN JMREEE; ISSN 0884-2914
Country of Publication:
United States
Language:
English

Similar Records

A first-principles study of the phase stability of fcc-based Ti-Al alloys
Conference · Tue Mar 31 23:00:00 EST 1992 · OSTI ID:10191682
A first-principles study of the phase stability of fcc-based Ti-Al alloys
Conference · Tue Mar 31 23:00:00 EST 1992 · OSTI ID:6987114
First-principles phase-stability study of fcc alloys in the Ti-Al system
Journal Article · Tue Sep 01 00:00:00 EDT 1992 · Physical Review, B: Condensed Matter; (United States) · OSTI ID:7030813

Related Subjects

36 MATERIALS SCIENCE
360202* -- Ceramics
Cermets
& Refractories-- Structure & Phase Studies
ALLOYS
ALUMINIUM ALLOYS
CALCULATION METHODS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ENTHALPY
FCC LATTICES
FORMATION HEAT
HCP LATTICES
HEXAGONAL LATTICES
INTERMETALLIC COMPOUNDS
MOLECULAR ORBITAL METHOD
MUFFIN-TIN POTENTIAL
PHASE STUDIES
PHYSICAL PROPERTIES
POTENTIALS
REACTION HEAT
STABILITY
THERMODYNAMIC PROPERTIES
TITANIUM ALLOYS
VARIATIONAL METHODS