Browsing by Author "Atis, M"

Now showing 1 - 3 of 3

Citation - WoS: 3
Citation - Scopus: 3
Parallelization of a Molecular Dynamics Simulation of an Ion-Surface Collision
(World Scientific Publ Co Pte Ltd, 2005) Özdogan, C; Güvenç, ZB; Atis, M
Parallel molecular dynamics simulation study of the ion-surface collision system is reported. A sequential molecular dynamics simulation program is converted into a parallel code utilizing the concept of parallel virtual machine (PVM). An effective and favorable algorithm is developed. Our parallelization of the algorithm shows that it is more efficient because of the optimal pair listing, linear scaling, and constant behavior of the internode communications. The code is tested in a distributed memory system consisting of a cluster of eight PCs that run under Linux (Debian 2.4.20 kernel). Our results on the collision system are discussed based on the speed up, efficiency and the system size. Furthermore, the code is used for a full simulation of the Ar-Ni(100) collision system and calculated physical quantities are presented.
Citation - WoS: 7
Citation - Scopus: 7
Structure and Dynamical Properties of Aun, N=12-14 Clusters: Molecular Dynamics Simulation
(World Scientific Publ Co Pte Ltd, 2005) Yildirim, EK; Atis, M; Güvenç, ZB
Using molecular dynamics and thermal quenching methods on the basis of Voter-Chen version of the embedded-atom method, we have studied the melting behavior of Au-N (N = 12, 13, 14) clusters. This behavior is described in terms of overall and atom resolved root-mean-square bond-length fluctuations, specific-heat, short- and long-time average coordination numbers of each atom and short-time average temperatures of the clusters. The isomer sampling probabilities are obtained from the thermal quenching of the molten clusters, and their energy-spectrum widths are investigated. Phase change of a cluster takes place with the collective and simultaneous motion of all the atoms.
Citation - WoS: 9
Citation - Scopus: 10
Structures and Melting of Agn (N = 7, 12-14) Clusters
(Iop Publishing Ltd, 2005) Atis, M; Aktas, H; Güvenç, ZB
We have studied the most stable structures of Ag-N (N = 7, 12, 13, 14) clusters and investigated their binding energies and melting behaviours using molecular dynamics and thermal quenching methods based on the Voter-Chen version of the embedded atom method. The melting like transition is described in terms of atom resolved root-mean-square bond length fluctuations, specific heats, coordination numbers and short-time averaged temperatures. Some of these diagnostic tools are also used for the overall behaviour of the clusters. The results are compared with the relevant literature.