Modeling the Freezing of Molten Copper Nanoclusters: The Effect of Quenching Temperature and Cluster Size

Packing Changes in Melting, Freezing, and Coalescence of Titanium Nanoparticles from Atomic Simulations

“…Because of lacking appropriate experimental techniques and the prohibitive computational expense of sophisticated ab initio approaches, molecular dynamics (MD) is a well-established technique to model various static and dynamic properties of metals reliably, in bulk or surface configurations. 3,[40][41][42][43][44][45][46][47][48][49][50] At the nanoscale, as the number of atoms in one particle increases, the computational cost increases exponentially, and the data complexity increases. In this MD work within the framework of the embedded-atom method (EAM), the validation of an atomic simulation by comparing the structural evolution and thermal behavior is of significant importance.…”

Studying Stability of Atom Packing for Ti Nanoparticles on Heating by Molecular Dynamics Simulations

“…The information should be provided in terms of the microscopic dynamical motion of the atoms. Accounting for the fact that nature of the transformation determined by experiment is hardly possible, computer simulations based on empirical potentials, such as molecular dynamics (MD), are particularly well suited to characterize microscopic details in these systems involving combined behaviors of atom movements and locally structural rearrangements at atomic scale . Classical molecular dynamics simulations describe the time‐evolution of a system by integrating classical equations of motion using the defined interactions between constituent atoms, and the measurement of these functions is very straightforward in that they are computed directly from the positions and velocities of the atoms in these particles.…”

Simulating Structural Transformation of a Cu₁₅₅₃ Nanoparticle on Heating at Atomic Scale

“…Therefore, one question will be naturally arisen about the structural changes in the clusters containing thousands of atoms. For these clusters, experimental approaches have difficulties in observing the atom rearrangements on heating, and ab initio calculations cannot provide information in such large system [9].Therefore, semi-empirical approaches, such as molecular dynamics simulations, can be used to describe the details of atom packing [10][11][12][13][14].…”