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Modified Z method to calculate melting curve by molecular dynamics
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10.1063/1.4798225
/content/aip/journal/jcp/138/13/10.1063/1.4798225
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4798225
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Time-dependent temperature (a) and pressure (b) in the three simulations with the initial temperatures of 2900 K (orange square), 3100 K (green circle), and 3400 K (purple diamond). The radial distribution functions (c) are obtained from the snapshots of atomic configurations at the time 2 ns.

Image of FIG. 2.
FIG. 2.

Final atomic configuration (a) and number density and order parameter profiles (b) in the simulation run of 3100 K at the time 2 ns. The red, green, and blue colors in (a) represent the order parameter varies from 0 to 1, showing the variation of the atomic configuration being from disordered to ordered. The number density is green solid line, while the order parameter is red dashed line, which is scaled by the right axis.

Image of FIG. 3.
FIG. 3.

Comparison of the isochoric curves for the different simulation boxes of 4 × 4 × 100 a 3 and 20 × 20 × 20 a 3. For the former, three branches are the solid (blue square), liquid (red diamond), and solid-liquid coexistence (green circle) states. For the latter, two branches are the solid (blue upward triangle) and liquid (red downward triangle) states. The solid line is an eye guideline for the melting curve extracted from the solid-liquid coexistence state.

Image of FIG. 4.
FIG. 4.

Comparison of the isochoric curves for the simulations with different aspect ratios. The system boxes are 4 × 4 × 16 a 3, 4 × 4 × 20 a 3, 4 × 4 × 60 a 3, and 4 × 4 × 100 a 3. The solid line is an eye guideline for the melting curve extracted from the solid-liquid coexistence state.

Image of FIG. 5.
FIG. 5.

Snapshots of the atomic configurations during the melting process for the simulation 20 × 20 × 20 a 3 at the time 908 ps (a), 955 ps (b), 985 ps (c), and 1071 ps (d). The colors of atoms are same as those in Fig. 2(a) .

Image of FIG. 6.
FIG. 6.

Snapshots of the atomic configurations during the melting process for the simulation 10 × 10 × 40 a 3 at the time 233 ps (a), 263 ps (b), 286 ps (c), and 428 ps (d). The colors of atoms are same as those in Fig. 2(a) .

Image of FIG. 7.
FIG. 7.

Comparison of the melting temperatures of Cu from the present simulations with the previous simulation by the TP method 23 and the experiments. 28–32 The simulation box is 4 × 4 × 20 a 3 (1280 atoms). The solid line is the Simon equation fitted from the present results. The inset illustrates the comparative difference between the results of our simulations and the above experiments (see text).

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/content/aip/journal/jcp/138/13/10.1063/1.4798225
2013-04-01
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Modified Z method to calculate melting curve by molecular dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4798225
10.1063/1.4798225
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