Electronic structure and thermodynamics of scandium monosulfide

Thesis/Dissertation · Sun Jan 01 04:00:00 EST 1984

OSTI ID:5328167

Nakahara, J F

The effect of metal atom vacancies on the electronic structure, i.e., the distribution of quantized electron states in the crystalline lattice, and the high temperature thermodynamics of scandium monosulfide are presented in an attempt to understand the stability and bonding of these high temperature compounds. The self-consistent, nonrelativistic band structure calculations, employing the KKR Green's function method, were performed for stoichiometric SC/sub 1.00/S and a hypothetical ordered defect compound of composition Sc/sub 3/S/sub 4/. When metal atom vacancies are introduced, (a) the wavefunctions associated with the sulfur atom near a vacancy are redistributed, inducing nonbonding p-states and (b) the covalency of the metal-nonmetal bonding interaction is enhanced, resulting in an unchanged scandium valency. The high temperature vaporization rich monosulfide was investigated by the mass loss Knudsen effusion method. The homogeneity range was found to extend into the metal-rich region, as far as Sc/sub 1.14/S, as determined by the rapid decrease in the Sc partial pressure at the start of a run.

• Research Organization: Iowa State Univ. of Science and Technology, Ames (USA)
• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 5328167
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360603* -- Materials-- Properties
BAND THEORY
CHALCOGENIDES
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
FLUID FLOW
GAS FLOW
KNUDSEN FLOW
PHYSICAL PROPERTIES
POINT DEFECTS
SCANDIUM COMPOUNDS
SCANDIUM SULFIDES
SULFIDES
SULFUR COMPOUNDS
THERMODYNAMIC PROPERTIES
TRANSITION ELEMENT COMPOUNDS
VACANCIES