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

Abstract

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.

Authors:
;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
900535
Report Number(s):
PNNL-SA-43379
Journal ID: ISSN 0022-3093; JNCSBJ; KC0301020; TRN: US0702284
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Non-crystalline Solids, 353(2):210-214; Journal Volume: 353; Journal Issue: 2
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; ALUMINATES; DISTRIBUTION FUNCTIONS; GLASS; LANTHANUM; NEUTRON DIFFRACTION; NEUTRONS; RARE EARTHS; SCATTERING; SIMULATION; STRUCTURE FACTORS; Neutron; Molecular; Dynamics

Citation Formats

Du, Jincheng, and Corrales, Louis R. Understanding Lanthanum Aluminate Glass Structure by Correlating Molecular Dynamics Simulation Results with Neutron and X-Ray Scattering Data. United States: N. p., 2007. Web. doi:10.1016/j.jnoncrysol.2006.06.025.
Du, Jincheng, & Corrales, Louis R. Understanding Lanthanum Aluminate Glass Structure by Correlating Molecular Dynamics Simulation Results with Neutron and X-Ray Scattering Data. United States. doi:10.1016/j.jnoncrysol.2006.06.025.
Du, Jincheng, and Corrales, Louis R. Thu . "Understanding Lanthanum Aluminate Glass Structure by Correlating Molecular Dynamics Simulation Results with Neutron and X-Ray Scattering Data". United States. doi:10.1016/j.jnoncrysol.2006.06.025.
@article{osti_900535,
title = {Understanding Lanthanum Aluminate Glass Structure by Correlating Molecular Dynamics Simulation Results with Neutron and X-Ray Scattering Data},
author = {Du, Jincheng and Corrales, Louis R.},
abstractNote = {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.},
doi = {10.1016/j.jnoncrysol.2006.06.025},
journal = {Journal of Non-crystalline Solids, 353(2):210-214},
number = 2,
volume = 353,
place = {United States},
year = {Thu Feb 01 00:00:00 EST 2007},
month = {Thu Feb 01 00:00:00 EST 2007}
}