First-principles approaches to materials stability

Conference · Thu Dec 01 00:00:00 EST 1994

OSTI ID:61744

Turchi, P E.A.

Parameter-free electronic structure approaches are now being used to predict chemical order, and to a lesser extent, structural transformations in multi-component alloys, as a function of temperature, concentration and pressure. The underlying state-of-the-art framework will be briefly reviewed, and applications to specific aspects of the statics and kinetics of alloy transformations will be discussed. Finally special emphasis will be put on the relations between stability and mechanical properties in substitutional alloys with examples pertaining to the energetics of antiphase boundaries and interfaces.

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 61744
• Report Number(s): UCRL-JC-116447; CONF-9410184-7; ON: DE95011533; TRN: 95:004306
• Resource Relation: Conference: The Metallurgical Society (TMS) conference on high performance composites, Rosemont, IL (United States), 10-15 Oct 1994; Other Information: PBD: Dec 1994
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ALLOYS
PHASE TRANSFORMATIONS
ELECTRONIC STRUCTURE
EQUATIONS
THERMODYNAMIC PROPERTIES
INTERFACES
PHASE DIAGRAMS
ORDER-DISORDER TRANSFORMATIONS