skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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.

Authors:
;
Publication Date:
Research Org.:
Lawrence Livermore National Lab., CA (United States)
Sponsoring Org.:
USDOE, Washington, DC (United States)
OSTI Identifier:
10136731
Report Number(s):
UCRL-JC-116400; CONF-931009-23
ON: DE94009090
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Conference
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
Subject:
36 MATERIALS SCIENCE; TRANSITION ELEMENTS; ELECTRONIC STRUCTURE; PHASE STABILITY; MOLYBDENUM; 360104; 360102; PHYSICAL PROPERTIES; STRUCTURE AND PHASE STUDIES

Citation Formats

Traiber, A.J.S., and Turchi, P.E.A.. Electronic structure and stability of simple and complex phases in transition metals. United States: N. p., 1994. Web.
Traiber, A.J.S., & Turchi, P.E.A.. Electronic structure and stability of simple and complex phases in transition metals. United States.
Traiber, A.J.S., and Turchi, P.E.A.. Tue . "Electronic structure and stability of simple and complex phases in transition metals". United States. https://www.osti.gov/servlets/purl/10136731.
@article{osti_10136731,
title = {Electronic structure and stability of simple and complex phases in transition metals},
author = {Traiber, A.J.S. and Turchi, P.E.A.},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {1994},
month = {3}
}

Conference:
Other availability
Please see Document Availability for additional information on obtaining the full-text document. Library patrons may search WorldCat to identify libraries that hold this conference proceeding.

Save / Share: