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.
Atomistic simulation of the homogeneous nucleation and of the growth of crystallites
Rent:
Rent this article for
USD
10.1063/1.1862626
/content/aip/journal/jcp/122/10/10.1063/1.1862626
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/10/10.1063/1.1862626
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Free energy nucleation profiles for the 1000-(dotted line), 2000-(dashed), 3000-(dash-dotted line), and 4000-(straight line) molecules systems.

Image of FIG. 2.
FIG. 2.

Snapshot of the critical nucleus. White, fcc-like molecules; black, hcp-like molecules.

Image of FIG. 3.
FIG. 3.

Time evolution of the number of solidlike molecules for three adjacent umbrella sampling windows ( decreases from top to bottom) for the 3000-(left), 4000-(middle), and 8000-(right) molecules systems.

Image of FIG. 4.
FIG. 4.

Free energy nucleation profile for the 3000-molecules system (local reaction coordinate).

Image of FIG. 5.
FIG. 5.

Time evolution of the number of solidlike molecules obtained with two different bias potential for the 3000-molecules system (local reaction coordinate).

Image of FIG. 6.
FIG. 6.

Time evolution of the average largest nucleus size (left) and hcp fraction (right) for the three trajectories leading to melting [(a) and (b)] and for the seven trajectories leading to growth [(c) and (d)]. Sets of curves (e) and (f) are enlargements showing the first 200 ps of the sets (c) and (d), respectively.

Image of FIG. 7.
FIG. 7.

Time evolution of the average size of the largest nucleus (straight line) and of the fraction of hcp-like molecules (dashed line) for the trajectory leading to growth.

Image of FIG. 8.
FIG. 8.

Cumulated histogram of the average hcp fraction against the nucleus size.

Image of FIG. 9.
FIG. 9.

Cross sections of the post-critical nucleus corresponding to the trajectory leading to growth. White, fcc-like molecules; black, hcp-like molecules; large spots, three enlarged fcc-like molecules delimiting the initial critical nucleus. Time, (a); 300 ps (b); 450 ps (c); and 500 ps (d). Nucleus size, 854 (a); 2174 (b); 5241 (c); and 7443 (d).

Image of FIG. 10.
FIG. 10.

Snapshot of a cross section of the post-critical nucleus (11 498 molecules) obtained at the end of trajectory . White, fcc-like molecules (45%); black, hcp-like molecules (55%).

Loading

Article metrics loading...

/content/aip/journal/jcp/122/10/10.1063/1.1862626
2005-03-14
2014-04-16
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Atomistic simulation of the homogeneous nucleation and of the growth of N2 crystallites
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/10/10.1063/1.1862626
10.1063/1.1862626
SEARCH_EXPAND_ITEM