P. Nayebi

Publications (3)0.92 Total impact

• Article: Large-Scale Molecular Dynamics Simulations of Energetic Ni Nanocluster Impact onto the Surface

  K. Mirabbaszadeh, E. Zaminpayma, P. Nayebi, S. Saramad
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  ABSTRACT: On the atomic scale, Molecular Dynamics (MD) Simulation of Nano Ni cluster impact on Ni (100) substrate surface have been carried out for energies of E a=1–5eV/atom and total energy of E T=195eV (the total energy of cluster is E T=nE a, n is the number of cluster atoms) to understand quantitatively the interaction mechanisms between the cluster atoms and the substrate atoms. The many-body Embedded Atom Method (EAM) was used in this simulation. We investigated the maximum substrate temperature T max and the time t max within which this temperature is reached as a function of cluster sizes and the total energy E T. The temperature T max is linearly proportional to total cluster energy. For the constant energy per atom and for the cluster size increase, the correlated collisions rapidly transfers energy to the substrate, and the time t max approached a constant value. For constant total energy the temperature T max and the time t max versus different cluster sizes was studied. We showed that the cluster implantation and sputtering atoms from the surface are affected by the cluster size and total kinetic energy of the clusters. Finally time dependence of the number N dis of disordered atoms in the substrate was observed.
  Journal of Cluster Science 01/2008; 19(2):411-419. · 0.92 Impact Factor
• Article: Surface effect on the coalescence of Pt clusters: A molecular dynamics study

  K. Kayhani, K. Mirabbaszadeh, P. Nayebi, A. Mohandesi
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  ABSTRACT: We have performed molecular dynamics simulations for PtN + PtN → Pt2N (N = 147, 324, 500,792), to investigate the effect of size and substrate on coalescence temperature. Our simulations show that platinum nanoclusters coalesce at the temperatures lower than the cluster melting point. The difference between coalescence and melting temperatures decreases with the increase in cluster size and presence of substrate. These thermal behaviors affect catalytical properties of nanoclusters and the substrate, as an environment, has major effect on activity of metal nanoclusters.
  Applied Surface Science.
• Article: Molecular dynamics simulation of mechanical properties of Ni–Al nanowires

  A. Alavi, K. Mirabbaszadeh, P. Nayebi, E. Zaminpayma
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  ABSTRACT: We employed molecular dynamics simulations to study mechanical properties of Ni–Al nanowires by calculating the stress–strain response of the wires under various loading conditions. For this purpose, nanowires were subjected to uniaxial strain at different strain rates and temperatures using embedded atom model potential. The behaviour of the wires at lower and higher strain rates was investigated, and the yield and rupture strain values and also Young’s Modulus were obtained which are essential factors for the ductility of the wires. This work indicates that how the stress–strain response of the nanowires are affected by varying strain rates and temperatures.
  Computational Materials Science. 50(1):10-14.