1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
A first principles based polarizable O(N) interatomic force field for bulk silica
Rent:
Rent this article for
USD
10.1063/1.3475565
/content/aip/journal/jcp/133/9/10.1063/1.3475565
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/9/10.1063/1.3475565

Figures

Image of FIG. 1.
FIG. 1.

Time taken for a single MD step as a function of number of atoms, with the original TS potential (blue) and with the new Yukawa-screened implementation (red).

Image of FIG. 2.
FIG. 2.

supercell of the -quartz primitive cell, showing the lattice parameters and and the internal coordinates , , , and . Silicon atoms are blue and oxygen atoms red.

Image of FIG. 3.
FIG. 3.

Phonon dispersion curves for -quartz predicted by the TS potential and the new parametrization (solid blue and red lines, respectively) compared to experiment (Refs. 1 and 2) (black circles) and DFPT LDA (black dashed lines) data reproduced from Ref. 15. , , , and are special points in the Brillouin zone with coordinates (0,0,0), (2/3,0,0), (1/2,0,0), and (0,0,1/2), respectively.

Image of FIG. 4.
FIG. 4.

Radial distribution function for (a) Si–Si and (b) O–O as computed at two different temperatures and .

Image of FIG. 5.
FIG. 5.

Si–O–Si bond angle distributions for the two potentials and DFT LDA, computed at a temperature of .

Tables

Generic image for table
Table I.

Potential parameters (atomic units).

Generic image for table
Table II.

Structural properties of -quartz.

Generic image for table
Table III.

Elastic constants of -quartz in GPa.

Generic image for table
Table IV.

Born effective charge tensors for the silicon atom with fractional coordinates and the oxygen atom at in the -quartz primitive cell (atomic units).

Generic image for table
Table V.

High-frequency dielectric permittivities of -quartz.

Generic image for table
Table VI.

Nonzero components of the screened effective charge tensor for -quartz for the silicon atom with fractional coordinates and the oxygen atom at , in atomic units.

Generic image for table
Table VII.

Equilibrium density and elastic properties of amorphous silica.

Loading

Article metrics loading...

/content/aip/journal/jcp/133/9/10.1063/1.3475565
2010-09-02
2014-04-19
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A first principles based polarizable O(N) interatomic force field for bulk silica
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/9/10.1063/1.3475565
10.1063/1.3475565
SEARCH_EXPAND_ITEM