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.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.