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Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field
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10.1063/1.3050278
/content/aip/journal/jcp/129/24/10.1063/1.3050278
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/24/10.1063/1.3050278

Figures

Image of FIG. 1.
FIG. 1.

Relative stability of the various phases of aluminum as computed by DFT and ReaxFF.

Image of FIG. 2.
FIG. 2.

Bond dissociation profile of dimer as computed by DFT and ReaxFF. The energies were computed with reference to the equilibrium bond length’s energy.

Image of FIG. 3.
FIG. 3.

Small representative isomers of , , and clusters as predicted by DFT and ReaxFF. DFT predicts that structures a, c, and f are the most stable configurations for , , and , respectively. ReaxFF, on the other hand, predicts that structures b, d, and g are the most stable configurations for , , and , respectively.

Image of FIG. 4.
FIG. 4.

Heating up of at a rate of .

Image of FIG. 5.
FIG. 5.

Simulated tempering of cluster.

Image of FIG. 6.
FIG. 6.

Stability function as a function of cluster size. The peaks in the figure show the most stable clusters based on geometric considerations. Positive values of stability function indicate that the cluster is stable.

Image of FIG. 7.
FIG. 7.

Some of the magic clusters of aluminum, , , , , , and , predicted by ReaxFF.

Image of FIG. 8.
FIG. 8.

Binding energy per atom for aluminum clusters with as a function of cluster size .

Image of FIG. 9.
FIG. 9.

(a) Variation in potential energy with time during the heating process of aluminum slab with 500 atoms. (b) Potential energy and heat capacity for heating and cooling cycle of aluminum slab with 500 atoms. (c) The Lindemann index for heating aluminum slab with 500 atoms. (d) The RDFs of the initial starting structure at 300 K and the cooled structure at 300 K. From the RDFs, the starting structure is crystalline but the cooled structure is in an amorphous state (indicated by a split in the second peak).

Image of FIG. 10.
FIG. 10.

(a) Variation in potential energy with time during the heating process of aluminum cluster with 1024 atoms. The starting structure is amorphous. At about 170 ps (700 K) the system finds a more stable configuration, which is crystalline. (b) Potential energy and heat capacity for heating-cooling cycle of aluminum cluster with 1024 atoms. When cooled, the system goes to a crystalline state.

Image of FIG. 11.
FIG. 11.

The radial distribution functions of the heated and cooled conformations of aluminum cluster with 1024 atoms, as shown in Fig. 10.

Image of FIG. 12.
FIG. 12.

The potential energy and heat capacity for heating-cooling cycle of aluminum cluster with 1024 atoms starting with different configurations.

Image of FIG. 13.
FIG. 13.

(i) Variation in energy with time during heating of . The temperature was ramped up at a rate of . (ii) Radial distribution functions of structures (a), (b), and starting structure (start).

Image of FIG. 14.
FIG. 14.

(i) The heating curve, at a heating rate of , for structure (b) in Fig. 13 (i). (ii) Radial distribution functions of structures (a), (b), (c), (d), and (e) formed during the heating process.

Image of FIG. 15.
FIG. 15.

Schematic representation of the structural evolution of a cluster with increase in temperature.

Image of FIG. 16.
FIG. 16.

The relative number of bonded pairs, 1421, 1422, 1551, and 1431 for the two conformations of clusters (a) and (b), as shown in Fig. 13 (i).

Image of FIG. 17.
FIG. 17.

HA pairs for during the cooling process from 700 to 0 K.

Image of FIG. 18.
FIG. 18.

Geometries of .

Image of FIG. 19.
FIG. 19.

Radial distribution function of the amorphous and crystalline states of cluster.

Tables

Generic image for table
Table I.

Bond energy and bond-order parameters. is in kcal/mol.

Generic image for table
Table II.

Atom parameters.

Generic image for table
Table III.

van der Waals parameters and bond radius parameters.

Generic image for table
Table IV.

Average interatomic distance (in angstrom) of small clusters used in the training set. means the average distance from the atom in the center of the icosahedral to that on the surface.

Generic image for table
Table V.

Melting point of and bulk aluminum as computed by various potentials (Ref. 60) and ReaxFF. The given values for ReaxFF were those determined from a heating rate of .

Generic image for table
Table VI.

Cohesive energies (in kcal/mol per atom) for some aluminum clusters.

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/content/aip/journal/jcp/129/24/10.1063/1.3050278
2008-12-30
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/24/10.1063/1.3050278
10.1063/1.3050278
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