Understanding Lanthanum Aluminate Glass Structure by Correlating Molecular Dynamics Simulation Results with Neutron and X-Ray Scattering Data

Journal Article · Thu Feb 01 00:00:00 EST 2007 · Journal of Non-crystalline Solids, 353(2):210-214

DOI:https://doi.org/10.1016/j.jnoncrysol.2006.06.025· OSTI ID:900535

Du, Jincheng; Corrales, Louis R

Rare earth aluminate binary systems have technological importance in optical and structural applications, and are of scientific interest in that the super cooled liquid of rare earth aluminate melts display polyamorphic phase transitions. In this work, molecular dynamics simulations are employed to study the structure of the LAG glass. Partial structure factors and pair distribution functions obtained from the simulated glass structure are used to determine the contributions of specific components of the glass to the various peaks of x-ray and neutron diffraction data.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 900535
• Report Number(s): PNNL-SA-43379; JNCSBJ; KC0301020; TRN: US0702284
• Journal Information: Journal of Non-crystalline Solids, 353(2):210-214, Vol. 353, Issue 2; ISSN 0022-3093
• Country of Publication: United States
• Language: English

Related Subjects

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
ALUMINATES
DISTRIBUTION FUNCTIONS
GLASS
LANTHANUM
NEUTRON DIFFRACTION
NEUTRONS
RARE EARTHS
SCATTERING
SIMULATION
STRUCTURE FACTORS
Neutron
Molecular
Dynamics