Article

Insight into the structure of vanadium containing glasses: A moleculardynamics study

Journal of Non-Crystalline Solids (impact factor: 1.54). 02/2011; pp.2571–2579

ABSTRACT In this manuscript, classical molecular dynamics simulations (MD) have been applied to study the short and
medium range order of very complex vanadium containing glasses with the aim of improving the first
microscopic picture of such materials. A rigid ionic force-field has been extended to include the V5+–O, V4+–O
and Cu2+–O interatomic pair parameters and tested to reproduce structural properties of known crystal
phases with quite good accuracy. Then the structure of Na2O–SiO2, CaO–MgO–Al2O3–SiO2 and Na2O–P2O5
glass compositions in which vanadium is present in the range 1–72 wt.% (0.3–60 mol.%) have been fully
described in terms of vanadium local structure and Qn distributions. A fairly good agreement was found with
experimental data further validating our computational models and providing a computational approach that
could be used and extend to investigate in detail the structural information (V–V distances, V–O–V linkages
and BO/NBO) directly correlated to macroscopic properties of application interest.

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Keywords

application interest
 
classical molecular dynamics simulations
 
complex vanadium
 
Cu2+–O interatomic pair parameters
 
good accuracy
 
good agreement
 
macroscopic properties
 
medium range order
 
microscopic picture
 
Qn distributions
 
rigid ionic force-field
 
short
 
structural information
 
vanadium
 
vanadium local structure
 
V–O–V linkages