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

Abstract

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}.

Authors:
Publication Date:
Research Org.:
Minnesota Univ., Minneapolis, MN (United States). Dept. of Chemical Engineering and Materials Science
Sponsoring Org.:
USDOE, Washington, DC (United States)
OSTI Identifier:
10162151
Report Number(s):
DOE/ER/45391-4
ON: DE93016051
DOE Contract Number:  
FG02-89ER45391
Resource Type:
Technical Report
Resource Relation:
Other Information: PBD: [1993]
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; SILICON OXIDES; PRESSURE DEPENDENCE; CRYSTAL STRUCTURE; QUARTZ; TITANIUM OXIDES; ELECTRONIC STRUCTURE; RUTHENIUM OXIDES; PROGRESS REPORT; AMORPHOUS STATE; PHASE TRANSFORMATIONS; VERY HIGH PRESSURE; BINARY MIXTURES; SOLID SOLUTIONS; DOPED MATERIALS; CRYSTAL DEFECTS; INTERATOMIC FORCES; POTENTIALS; 360204; 360202; PHYSICAL PROPERTIES; STRUCTURE AND PHASE STUDIES

Citation Formats

Chelikowsky, J R. Theory of the electronic and structural properties of solid state oxides. Annual technical report 1993. United States: N. p., 1993. Web. doi:10.2172/10162151.
Chelikowsky, J R. Theory of the electronic and structural properties of solid state oxides. Annual technical report 1993. United States. https://doi.org/10.2172/10162151
Chelikowsky, J R. 1993. "Theory of the electronic and structural properties of solid state oxides. Annual technical report 1993". United States. https://doi.org/10.2172/10162151. https://www.osti.gov/servlets/purl/10162151.
@article{osti_10162151,
title = {Theory of the electronic and structural properties of solid state oxides. Annual technical report 1993},
author = {Chelikowsky, J R},
abstractNote = {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}.},
doi = {10.2172/10162151},
url = {https://www.osti.gov/biblio/10162151}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jun 01 00:00:00 EDT 1993},
month = {Tue Jun 01 00:00:00 EDT 1993}
}