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Title: Molecular dynamic simulations of the lithium coordination environment in phosphate glasses

Abstract

A molecular dynamics (MD) study of the lithium ultraphosphate glass series, xLi{sub 2}O{center_dot}(1{minus}x)P{sub 2}O{sub 5} (0 {le} x < 0.5) was used to investigate the changes in the Li environment with increasing modifier concentration. The results from the MD simulations indicate that no major structural variations in the Li coordination environment are observed. Changes in the type of oxygen coordinated to the modifier are observed and correlate with the T{sub g} minimum. Additionally, changes in the number of shared phosphorus vertices are observed with increasing modifier concentration, in support of recent models involving the role of the modifier in the extended range structure of phosphate glasses. Empirical calculations of the {sup 6}Li NMR chemical shifts directly from the MD simulation structures is also reported and compared to recent experimental solid-state NMR results.

Authors:
; ;
Publication Date:
Research Org.:
Sandia National Labs., Albuquerque, NM (US); Sandia National Labs., Livermore, CA (US)
Sponsoring Org.:
US Department of Energy (US)
OSTI Identifier:
756439
Report Number(s):
SAND2000-1442J
TRN: AH200022%%49
DOE Contract Number:  
AC04-94AL85000
Resource Type:
Journal Article
Journal Name:
Physical Chemistry and Chemical Physics
Additional Journal Information:
Other Information: Submitted to Physical Chemistry and Chemical Physics; PBD: 7 Jun 2000
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; PHOSPHATE GLASS; LITHIUM OXIDES; MOLECULAR DYNAMICS METHOD; MORPHOLOGICAL CHANGES; MICROSTRUCTURE

Citation Formats

ALAM,TODD M., LIANG,JIANJIE, and CYGAN,RANDALL T. Molecular dynamic simulations of the lithium coordination environment in phosphate glasses. United States: N. p., 2000. Web. doi:10.1039/b004627m.
ALAM,TODD M., LIANG,JIANJIE, & CYGAN,RANDALL T. Molecular dynamic simulations of the lithium coordination environment in phosphate glasses. United States. doi:10.1039/b004627m.
ALAM,TODD M., LIANG,JIANJIE, and CYGAN,RANDALL T. Wed . "Molecular dynamic simulations of the lithium coordination environment in phosphate glasses". United States. doi:10.1039/b004627m. https://www.osti.gov/servlets/purl/756439.
@article{osti_756439,
title = {Molecular dynamic simulations of the lithium coordination environment in phosphate glasses},
author = {ALAM,TODD M. and LIANG,JIANJIE and CYGAN,RANDALL T.},
abstractNote = {A molecular dynamics (MD) study of the lithium ultraphosphate glass series, xLi{sub 2}O{center_dot}(1{minus}x)P{sub 2}O{sub 5} (0 {le} x < 0.5) was used to investigate the changes in the Li environment with increasing modifier concentration. The results from the MD simulations indicate that no major structural variations in the Li coordination environment are observed. Changes in the type of oxygen coordinated to the modifier are observed and correlate with the T{sub g} minimum. Additionally, changes in the number of shared phosphorus vertices are observed with increasing modifier concentration, in support of recent models involving the role of the modifier in the extended range structure of phosphate glasses. Empirical calculations of the {sup 6}Li NMR chemical shifts directly from the MD simulation structures is also reported and compared to recent experimental solid-state NMR results.},
doi = {10.1039/b004627m},
journal = {Physical Chemistry and Chemical Physics},
number = ,
volume = ,
place = {United States},
year = {2000},
month = {6}
}