Unified Interatomic Potential for Zircon, Zirconia and Silica Systems

Journal Article · Thu Jun 04 00:00:00 EDT 2009 · Journal of Materials Chemistry, 19(23):3923-3930

DOI:https://doi.org/10.1039/b902767j· OSTI ID:963199

Yu, Jianguo; Devanathan, Ramaswami; Weber, William J

We report the development of a unified force field with high transferability and reliability to model both structures and mechanical properties of ZrSiO4, ZrO2 and SiO2 based on the success of the BKS potential for SiO2.1 The thermal expansion, relative stability and phase transition properties are consistent with experimental data and DFT calculations. The zircon to reidite transition pressure is 6.7 GPa. Amorphization of zircon results in volume expansion of 11% and decrease in the bulk modulus of 60%. Si polymerization and Zr under-coordination were observed in amorphous ZrSiO4 and in the damage produced by a 10 keV Zr recoil in crystalline ZrSiO4.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 963199
• Report Number(s): PNNL-SA-64569; JMACEP; KC0201020; TRN: US200917%%195
• Journal Information: Journal of Materials Chemistry, 19(23):3923-3930, Vol. 19, Issue 23; ISSN 0959-9428
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
MECHANICAL PROPERTIES
SILICA
THERMAL EXPANSION
ZIRCON
ZIRCONIUM
PHASE TRANSFORMATIONS
DENSITY FUNCTIONAL METHOD
INTERATOMIC FORCES
Zircon
simuation
interatomic potential
phase transition
amorphization