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In this study, we investigate the homogeneous nucleation kinetics of copper and nickel system during cooling process using molecular dynamics simulation (MDS). The calculation is carried out for a different number of atoms consisting of 500, 2048, 8788 and 13,500 based on embedded atom method (EAM). It is observed that the melting points for the both model increases with increasing the size of systems (i.e. the number of atoms) as expected from Parrinello and Rahman MD method. The interfacial free energies and critical nucleus radius of nickel and copper are also determined by molecular dynamics, and the results are consistent with the classical nucleation theory. The structural development and phase transformation are also determined from the radial distribution function (RDF) and local bond orientational order parameters (LBOO). [ABSTRACT FROM AUTHOR]

In this study, the local atomic rearrangements caused by thermally induced martensitic phase transitions in Ni-37.5 at.%Al alloy model based on embedded atom method are studied using molecular dynamics simulations. The local atomic orders and defective structural part of the transformed regions are analysed using the bond orientational order parameters, which are employed mainly to diagnose short-range order of liquid state structures, and the radial distribution functions. In addition, short-range order properties in the model alloy were analysed using Honeycutt-Andersen method, which is commonly used to determine the relationship between atomic pairs. The results of our simulations disclosed that the local atomic rearrangement is of great importance to understand the local character of the transformation path from austenite to martensite phase. [ABSTRACT FROM AUTHOR]

Molecular dynamics (MD) simulations are carried out for model aluminium with 500, 864, 1372 and 2048 atoms interacting with Sutton-Chen version of embedded atom method (SCEAM) based on many body interactions. The systems equilibrated in an FCC structure have, first, been melted and then solidified with specifically selected single cooling rate which forms unstable amorphous state in the system. The local structures of the system have been analysed by bond orientational order parameters to distinguish the simple structures in the systems. The radial distribution functions (RDF) and atomic coordinates have also been analysed for determining the local structural properties. It has been observed that the phase sequences of the systems, except for those of the 2048 atoms, are FCC → Liquid → Amorphous → Mixed Crystal. Types of the crystals in the mixed state depend on the number of the atoms in the system. The final phase of the system with 2048 atoms is amorphous state. [ABSTRACT FROM AUTHOR]