Bilgisayar Mühendisliği Bölümü Yayın Koleksiyonu
Permanent URI for this collectionhttps://hdl.handle.net/20.500.12416/253
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Article Citation - WoS: 4Citation - Scopus: 4Phase Changes in Icosahedral 54-, 55-, 56-Atom Platinum Clusters(World Scientific Publ Co Pte Ltd, 2004) Güvenç, ZB; Kökten, H; Sebetci, AUsing the Voter and Chen version of an embedded-atom model, derived by fitting simultaneously to experimental data both the diatomic molecule and bulk platinum, we have studied the melting behavior of free, icosahedral, 54-, 55- and 56-atom platinum clusters in the molecular dynamics simulation technique. We present an atom-resolved analysis method that includes physical quantities such as the root-mean-square bond-length fluctuation and coordination number for individual atoms as functions of temperature. The effect of a central atom in the icosahedral structure to the melting process is discussed. The results show that the global minimum structures of the 54-, 55- and 56-atom Pt clusters do not melt at a specific temperature, rather, melting processes take place over a finite temperature range. The heat capacity peaks are not delta-functions, but instead remain finite. An ensemble of clusters in the melting region is a mixture of solid-like and liquid-like clusters.Article Citation - WoS: 3Citation - Scopus: 3Parallelization of a Molecular Dynamics Simulation of an Ion-Surface Collision(World Scientific Publ Co Pte Ltd, 2005) Özdogan, C; Güvenç, ZB; Atis, MParallel 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.Article Citation - WoS: 49Citation - Scopus: 49Global Minima of Aln, Aun and Ptn, N≤80, Clusters Described by the Voter-Chen Version of Embedded-Atom Potentials(Iop Publishing Ltd, 2005) Sebetci, A; Güvenç, ZBWe report the global minima for aluminium, gold and platinum metal clusters modelled by the Voter-Chen version of the embedded-atom model potential containing up to 80 atoms using the basin-hopping Monte Carlo minimization approach. The results show that the global minima of the Al, Au and Pt clusters have structures based on either octahedral, decahedral, icosahedral or a mixture of decahedral and icosahedral packing. The 54-atom icosahedron without a central atom is found to be more stable than the 55-atom complete icosahedron for all of the elements considered in this work. Most of the Al global minima are identified as face-centred cubic structures and many of the An global minima are found to be low symmetric structures, both of which are in agreement with the previous theoretical and experimental Studies. Although many of the Pt global minima are identical with the global minima of the corresponding Au clusters, the most stable sizes of the Pt clusters correspond to the same sizes of the Al clusters.Conference Object Citation - WoS: 12Citation - Scopus: 14Reactions of Small Ni Clusters With a Diatomic Molecule: Md Simulation of D2+nin (n=7-10) Systems(Elsevier Science Bv, 2000) Durmus, P; Böyükata, M; Özçelik, S; Güvenç, ZB; Jellinek, JThe kinetics of the reactions of nickel clusters with a deuterium molecule are studied, Dissociative chemisorption probabilities of the D(2) molecule on the small Ni(n) (n=7-10) clusters are computed by a quasi-classical molecular dynamics computer simulation technique. Structures of the clusters are obtained by an embedded-atom potential, and the interaction between the D(2) and Ni(n) is modelled by an LEPS (London-Eyring-Polanyi-Sato) function (energy surface). This analysis includes the chemisorption probabilities as functions of the impact parameter and of the relative translational energy of the D(2). The corresponding reactive cross-sections for the ground state of the molecule are calculated as functions of the collision energy and the size of the cluster. The role of the size of the clusters is examined. An indirect mechanism to the reaction, which involves formation of molecular adsorption as precursors to dissociative adsorption in the low collision energy region (less than 0.1eV), is observed. Results are discussed by comparing with the other similar theoretical and experimental studies. (C) 2000 Elsevier Science B.V. All rights reserved.Conference Object Citation - WoS: 8Citation - Scopus: 7Sputtering Yield and Dynamical Analysis of Ni(100) Surface: a Comparison of Four Different Ar-Surface Interaction Potentials(Elsevier Science Bv, 2000) Güvenç, ZB; Hundur, Y; Hippler, RThe sputtering process of the Ar + Ni(100) collision system is investigated by means of constant energy molecular dynamics simulations. The Ni(100) is mimicked by an embedded-atom potential, and the interaction between the projectile and the surface is modelled by using four different screened Coulomb type potentials. The Ni atom emission from the lattice is analysed over the range of 10-40 eV collision energy. The maximum penetration depths of Ar, probability distributions of kinetic energy of the reflected Ar, and energy of the Ar and sputtered Ni atoms in the same collision events are evaluated as functions of the impact energy and sputtering time. Further, angular distributions of the scattered Ar are obtained. The calculated sputtering yields are compared with the available theoretical and experimental data. (C) 2000 Elsevier Science B.V. All rights reserved.Conference Object Citation - WoS: 9Citation - Scopus: 11Thermodynamics of Small Platinum Clusters(Elsevier Science Bv, 2006) Sebetci, A; Güvenç, ZB; Kökten, HUsing the Voter and Chen version of an embedded atom model, derived by fitting simultaneously to experimental data of both the diatomic molecule and bulk platinum, we have studied the melting behavior of free, small platinum clusters in the size range of N = 15-19 in the molecular dynamics simulation technique. We present an atom-resolved analysis method that includes physical quantities such as the root-mean-square bond-length fluctuation and coordination number for individual atoms as functions of temperature. The results show that as the Pt-15-Pt-18 clusters exhibit multistage melting, melting in Pt-19 cluster takes place in a single but interesting stage. None of these melting stages occurs at a specific temperature, rather, melting processes take place over a finite temperature range. This range is larger for less symmetric clusters. An ensemble of clusters in the melting region is a mixture of different isomeric forms of the clusters. The multistage melting and the occurrence of a single melting stage over a temperature range are two different phenomena. (c) 2005 Elsevier B.V. All rights reserved.