Theory of the electronic and structural properties of solid state oxides. Annual technical report 1993

Technical Report · Tue Jun 01 04:00:00 EDT 1993

DOI:https://doi.org/10.2172/10162151· OSTI ID:10162151

Chelikowsky, J R

Emphasis has been on the electronic materials: silica, titania, and ruthenia. Fundamental interest centered on nature of microstructure of these solids in the amorphous state, or mixed oxide state. New theoretical techniques have been implemented to examine such issues, based on ab initio pseudopotential methods and interatomic potentials. Some areas examined under this project are: (1) Nature of the amorphization transformation of quartz under pressure. Specific focus is on the microscopic nature of the amorphous material and the driving forces for amorphization. (2) Equation of states of crystalline silica polymorphs. (3) Elastic anomalies in silica. In particular, the existence of a ``negative`` Poisson ratio in high temperature, low density forms of crystalline silica. (4) Optical and structural properties of titania and mixed oxides such as Ru{sub x}Ti{sub 1-x}O{sub 2}.

• Research Organization: Minnesota Univ., Minneapolis, MN (United States). Dept. of Chemical Engineering and Materials Science
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: FG02-89ER45391
• OSTI ID: 10162151
• Report Number(s): DOE/ER/45391--4; ON: DE93016051
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360202
360204
AMORPHOUS STATE
BINARY MIXTURES
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
DOPED MATERIALS
ELECTRONIC STRUCTURE
INTERATOMIC FORCES
PHASE TRANSFORMATIONS
PHYSICAL PROPERTIES
POTENTIALS
PRESSURE DEPENDENCE
PROGRESS REPORT
QUARTZ
RUTHENIUM OXIDES
SILICON OXIDES
SOLID SOLUTIONS
STRUCTURE AND PHASE STUDIES
TITANIUM OXIDES
VERY HIGH PRESSURE