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

Asta, M ^[1]; de Fontaine, D ^[1]; van Schilfgaarde, M ^[2]; Sluiter, M ^[3]; Methfessel, M ^[4]

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1. California Univ., Berkeley, CA (United States). Dept. of Materials Science and Mineral Engineering
2. SRI International, Menlo Park, CA (United States)
3. Lawrence Livermore National Lab., CA (United States)
4. Fritz-Haber-Institute, Berlin (Germany)

In this paper we present results of a first-principles phase stability study of fcc-based Ti-Al alloys. In particular the full-potential linear muffin tin orbital method has been used to determine heats of format on and other zero-temperature properties of 9 fcc ordered superstructures as well as fcc and hcp Ti, and fcc Al. From these results a set of effective cluster interactions are determined which are used in a cluster variation method calculation of the thermodynamic properties and the composition-temperature phase diagram of fcc-based alloys.

• Research Organization: Lawrence Berkeley Lab., CA (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 10191682
• Report Number(s): LBL--32830; CONF-920402--62; ON: DE93002549
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102
665000
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALUMINIUM ALLOYS
ENERGY
FCC LATTICES
FORMATION HEAT
PHASE DIAGRAMS
PHASE STABILITY
PHYSICS OF CONDENSED MATTER
STATISTICAL MECHANICS
STRUCTURE AND PHASE STUDIES
THERMODYNAMIC PROPERTIES
TITANIUM ALLOYS