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A new Monte Carlo method for getting the density of states of atomic cluster systems
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10.1063/1.3647333
/content/aip/journal/jcp/135/14/10.1063/1.3647333
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/14/10.1063/1.3647333
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Histogram obtained with a σ-linear bias (, B = 40 eV−1) giving σ(349.93 eV) = 1103.20 for a 432 atom system.

Image of FIG. 2.
FIG. 2.

(a) Histograms obtained with the bias b(1) (respectively b(2)) after the first (respectively second) iteration, for the range [230 − 1530 eV] above the phase transition. (b) Histograms obtained in the phase transition zone [150 − 220 eV] after 7.5 × 109 MC steps (1), 11.7 × 109 MC steps (2), 50 × 109 MC steps (3). All histograms are obtained for a 432 atom system.

Image of FIG. 3.
FIG. 3.

Functions σ(E p ) (red curve) and β(E p ) (green curve, eV−1) for a 432 atom system, with two different energy scales: (a) from 0 to 400 eV and (b) from 400 to 6000 eV.

Image of FIG. 4.
FIG. 4.

Density of states g(E p ) plotted for a 432 atom system from 0.01 to 6000 eV in Log10 scale.

Image of FIG. 5.
FIG. 5.

Normalized curves: σ × 1000/N at as a function of E p × 1000/N at (eV) for 432, 1224, and 4044 atoms.

Image of FIG. 6.
FIG. 6.

Caloric curve U(T) (red line, eV), and heat capacity CV(T) (green line, in k B units) for a 432 atom system.

Image of FIG. 7.
FIG. 7.

Phase transition temperature T ph (K), in terms of .

Image of FIG. 8.
FIG. 8.

Lindemann index LB of a 432 atom cluster, for the core C (0 to 9 Å) and the surface shell S (9 to 12 Å), at 2 × 109 and 9 × 109 MC steps (indicated by: C2, C9, S2, and S9).

Image of FIG. 9.
FIG. 9.

Volumic density n(r) of a 432 atom cluster at different energies: 80, 135, 235, 650, 800, 950, 1100, and 1250 eV.

Image of FIG. 10.
FIG. 10.

Pressure curve P(T) of a 432 atom cluster in semi-logarithmic scale. The left part depicts the zone of the triple point from 1000 to 3500 K. The right part is expanded up from 3500 to 120 000 K and shows the critical point.

Image of FIG. 11.
FIG. 11.

Histograms obtained in the phase transition zone [150 − 210 eV] for a 432 atom system. “This work” refers to the curve already presented in Fig. 2(b) with 50 × 109 MC steps. “WL +” refers to the result of a Metropolis calculation (100 × 109 MC steps) following a Wang-Landau process (27 × 109 MC steps).

Image of FIG. 12.
FIG. 12.

Evolution of the number of MC steps with ln f for a 432 atom system. Three energy ranges are investigated: [81, 171 eV] (solid), [150, 210 eV] (transition zone), and [231, 1530 eV] (liquid).

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/content/aip/journal/jcp/135/14/10.1063/1.3647333
2011-10-12
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A new Monte Carlo method for getting the density of states of atomic cluster systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/14/10.1063/1.3647333
10.1063/1.3647333
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