Electronic structure and stability of simple and complex phases in transition metals

Conference · Tue Mar 01 00:00:00 EST 1994

OSTI ID:10136731

Traiber, A J.S.; Turchi, P E.A.

Electronic factors that explain the relative stability of simple and complex phases in transition metals are examined within a realistic tight-binding model. A repulsive pairwise interaction of the Born-Mayer type is added to the band energy term. The parameters of this short-ranged repulsive term are determined by fitting the total energy to elastic properties of the bcc-based metal. The model is further simplified by introducing the Linear Green Function Method. The study focuses on the properties of molybdenum, correctly predicting bcc as the stable phase.

• Research Organization: Lawrence Livermore National Lab., CA (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 10136731
• Report Number(s): UCRL-JC-116400; CONF-931009-23; ON: DE94009090
• Resource Relation: Conference: Fall meeting of the Minerals, Metals and Materials Society: physical metallurgy and materials,Pittsburgh, PA (United States),17-21 Oct 1993; Other Information: PBD: Mar 1994
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
TRANSITION ELEMENTS
ELECTRONIC STRUCTURE
PHASE STABILITY
MOLYBDENUM
360104
360102
PHYSICAL PROPERTIES
STRUCTURE AND PHASE STUDIES