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Polarizable force field development and molecular dynamics study of phosphate-based glasses
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10.1063/1.4770295
/content/aip/journal/jcp/137/23/10.1063/1.4770295
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/23/10.1063/1.4770295

Figures

Image of FIG. 1.
FIG. 1.

(P2O5) unit cell from x-ray diffraction at 288 K.32 Phosphorus atoms in purple and oxygen atoms in red.

Image of FIG. 2.
FIG. 2.

Surface plot of error functions F.Q.(lattice) (upper panel) and F.Q.(bonds) (lower panel) against A and ρ two-body parameters for P–O s interaction (C = 0.03 eV Å6). Static optimization of (P2O5) with all other interactions as stated in Table I. Data cursors show location of minima.

Image of FIG. 3.
FIG. 3.

P–O radial distribution function.

Image of FIG. 4.
FIG. 4.

O–O and P–P radial distribution functions.

Image of FIG. 5.
FIG. 5.

O–P–O and P–O–P angular distribution functions. P–O cutoff set at 2.00 Å.

Image of FIG. 6.
FIG. 6.

Na–O and Ca–O radial distribution functions.

Image of FIG. 7.
FIG. 7.

O–Na–O and O–Ca–O angular distribution functions associated with first coordination spheres. Na–O and Ca–O cutoffs set at 3.15 Å and 3.22 Å, respectively.

Image of FIG. 8.
FIG. 8.

Ca2+ pseudo-octahedral bonding environment. Snapshot from P45C35N20 trajectory at 300 K. Calcium atoms in green, sodium atoms in deep purple, phosphorus atoms in light purple, and oxygen atoms in red.

Tables

Generic image for table
Table I.

Formal charge shell-model force field used in this work. Buckingham two-body, harmonic three-body, and core-shell potentials.

Generic image for table
Table II.

Dominant shell frequencies and corresponding amplitudes for different damping coefficient parameterization. Sample core-shell unit at 2500 K.

Generic image for table
Table III.

Compositions simulated. (P2O5)0.45(CaO)x(Na2O)0.55−x.

Generic image for table
Table IV.

Lattice parameters (Å), unit cell volume (), and associated percentage errors (compared with experiment), of various structures simulated with our force field.

Generic image for table
Table V.

0 K optimization. o (P 2 O 5) bond lengths (Å), three-body angles (°) and second order elastic constants (GPa) with associated percentage errors (compared with experiment).

Generic image for table
Table VI.

300 K dynamics. Selected average distances, r (Å) and angles, θ (°). (P2O5) Experimental x-ray diffraction (XRD) results given as comparison.

Generic image for table
Table VII.

300 K dynamics. Selected average distances (Å) and angles (°). (P2O5)0.45(CaO)x(Na2O)0.55−x (x = 0.30, 0.35 and 0.40). Experimental data, obtained via neutron (ND) and x-ray (XRD) diffraction along with nuclear magnetic resonance (NMR), for a range of vitreous phosphate systems are given for comparison.

Generic image for table
Table VIII.

Modifier coordination environments. Na–O and Ca–O cut-offs set at 3.15 Å and 3.22 Å respectively.

Generic image for table
Table IX.

Qn species distribution (%) for phosphorus with respect to oxygen. Network connectivity (NC) and mean phosphorus coordination (Pc). Experimental data derived from 31P MAS NMR spectra11 given for comparison.

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/content/aip/journal/jcp/137/23/10.1063/1.4770295
2012-12-20
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Polarizable force field development and molecular dynamics study of phosphate-based glasses
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/23/10.1063/1.4770295
10.1063/1.4770295
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