Published August 1, 1993
| Version v1
Journal article
Molecular dynamics study of the TiO2 (rutile) and TiO2-ZrO2 systems
Creators
- 1. Inorganic Materials Research Lab., UBE Industries Ltd., Ube-City, Yamaguchi (Japan)
- 2. Dept. of Electrical and Electronic Engineering, Yamaguchi Univ., Tokiwadai, Ube-City (Japan)
Description
The molecular dynamics (MD) method is applied to the simulation of the structural and physical properties of the TiO2 (rutile) and TiO2-ZrO2 systems. The interatomic potential model consists of Coulomb and repulsive terms between atoms, and an additional Morse potential term for both titanium-oxygen and oxygen-oxygen interactions. The MD simulations have succeeded in reproducing the structural and physical properties of TiO2, including the crystal structure and the thermal expansivities. The MD method was further proved successful by its ability to reproduce the observed crystal structure of the TiO2ZrO2 system. (orig.)
Additional details
Publishing Information
- Journal Title
- Acta Crystallographica. Section B: Structural Science
- Journal Volume
- 49
- Journal Issue
- 4
- Journal Page Range
- p. 781-783.
- ISSN
- 0108-7681
- CODEN
- ASBSDK
INIS
- Country of Publication
- Denmark
- Country of Input or Organization
- Denmark
- INIS RN
- 25002346
- Subject category
- S36: MATERIALS SCIENCE;
- Descriptors DEI
- COMPUTERIZED SIMULATION; COULOMB FIELD; CRYSTAL STRUCTURE; INTERATOMIC FORCES; MORSE POTENTIAL; PHYSICAL PROPERTIES; RUTILE; TEMPERATURE DEPENDENCE; THERMAL EXPANSION; TITANIUM OXIDES; ZIRCONIUM OXIDES
- Descriptors DEC
- CHALCOGENIDES; ELECTRIC FIELDS; EXPANSION; MATERIALS; MINERALS; OXIDE MINERALS; OXIDES; OXYGEN COMPOUNDS; POTENTIALS; RADIOACTIVE MATERIALS; RADIOACTIVE MINERALS; SIMULATION; TITANIUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; ZIRCONIUM COMPOUNDS