Aral, Gürcan
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Aral, Gurcan
Aral, G.
Aral, G
Aral, G.
Aral, G
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gurcanaral@iyte.edu.tr
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04.05. Department of Pyhsics
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176
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186
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| Journal | Count |
|---|---|
| Journal of Applied Physics | 4 |
| Physical Chemistry Chemical Physics | 2 |
| New Journal of Chemistry | 1 |
| Physical Review B - Condensed Matter and Materials Physics | 1 |
| Sakarya University Journal of Science | 1 |
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Master Thesis Indium Tin Oxide (ito) Coating on Cylindricalsurfaces: Electrical and Structural Characterization(Izmir Institute of Technology, 2015) Arslan, Halil; Aral, Gürcan; Özyüzer, Lütfi; Özyüzer, Lütfi; Aral, GürcanOptical transparent conductive oxides (TCOs) which were discovered in the first quarter of twentieth century, and which belong to the class of semiconductor elements, are the constituent of today’s and future technology thanks to the high optical transparency ( ≥ % 85) they have in the visible region (390- 700 nm), and to the low electrical resistivity they have (10-4 ohm.cm). One of the most common usage of optical transparent conductive oxides; which have a quite extensive application area from transistors to solar panels, from flexible screens to OLEDs; is the textile materials known as smart clothes. The use of TCOs in textile materials, generally occurs by means of electrochromic structures that have the feature of changing color. In the most general sense, electrochromic structures can be defined as the materials that change their colors, which they gain thanks to reduction and oxidation reactions under a low potential difference of 1.5 – 5V, as a transition from one color state to another or from colorless state to color state. Even though they differ according to their area of utilization, electrochromic structures are generally consisted of seven layers as; Surface / conductive thin film (TCO) / Electrolyte film / Ionic conductive layer / Opposite electrolyte film / Conductive thin film (TCO) / and Surface. Electrical conductor and optical transparent indium doped tin oxide (ITO) film that are of vital importance in electrochromic fiber structures, were deposited on the fiber surface along with the specially-designed magnetic sputter in order to coat the cylindrical surfaces within the scope of the thesis. Film deposition was repeated by replacing the ionizing gas (Ar) flow rate and the energy applied. While the structural characterization of thin films was carried out by means of optical microscope and scanning electron microscope (SEM), electrical characterization of deposited thin film, was carried out by a multi-meter (Ohm meter). In addition, the thickness of thin film that was magnified on the surface of the fiber, was calculated by SEM particularly, and also by different methods. As a result of the analyzes carried out, it was observed that ~ 40 sccm ionizing gas flow rate, 90 W applied energy, and 119 cm/min fiber feed rate increased the quality of the thin film acquired.Article Investigation of Interactions of Acetylene Molecules With an Iron Nanowire and Its Effects on Mechanical Tensile Properties(Sakarya University, 2021) Aral, G.Understanding complex atomistic-scales interactions mechanisms of reactive acetylene (C2H2) molecules with reactive pure iron nanowires (Fe NWs) including its effects on the tensile mechanical properties of NWs is a crucial task in nanotechnology, especially having practical significance in the mechanical reliability, durability and stability. Therefore, we performed molecular dynamics (MD) simulations based on ReaxFF reactive force field interatomic potential model to investigate the interactions of C2H2 molecules with surface of cylindrical pure Fe NW and its fundamental effects on the tensile mechanical deformations properties of NWs at three different strain rates. Our results reveal that the chemical energetic reactions on the free surface of cylindrical Fe NW with C2H2 molecules in the gas phase form FexCyHz shell layer at temperature T=300 K. The presence of FexCyHz shell layer on the free surface of NW has a significant effect on the mechanical tensile deformation mechanism of the NWs. © 2021, Sakarya University. All rights reserved.Article Citation - WoS: 3Citation - Scopus: 3Atomic-Scale Investigation of the Effect of Surface Carbon Coatings on the Oxidation and Mechanical Properties of Iron Nanowires(Royal Society of Chemistry, 2021) Aral, Gürcan; Islam, Md MahbubulThe understanding of the complex atomistic-scale mechanisms of the oxidation process of carbon (C) coated iron nanowires (Fe NW) and also the resulting modulation of mechanical properties is a highly challenging task. We perform reactive molecular dynamics (RMD) simulations based on the ReaxFF force field to investigate the mechanisms of the oxidation process of [001]-oriented pristine cylindrical Fe NWs with and without a C coating in an O2 environment in order to obtain detailed insights into the influences of the surface C coating on the oxidation process at room temperature. Here, we show that the C-coated shell layer on the free surface of pristine Fe NWs partially controls the spontaneous oxidation when exposed to O2 molecules by hindering the absorption-dissociation of O2 molecules and diffusion of O ions into the shell layer. In particular, the surface modification of the pristine Fe NW with the C-coated shell layer has pronounced effects on the improvement of oxidation resistance by lowering the surface reactivity, which limits the formation of an oxide shell layer on the free surface of the NW. The formation of strong Fe-C bonds in the C-coated shell layer largely restrains the oxidation process. Furthermore, to examine the influence of the C-coated shell layer on the resulting modulation of mechanical properties of the pristine Fe NW, we systematically investigate the mechanical deformation processes and related properties of Fe NW with and without a C coating including their oxidized counterparts subjected to both uniaxial tensile and compressive loads at room temperature. The yield stress and strain (the elastic limit) of Fe NWs including the elastic and plastic deformation phase of the stress-strain relationship are found to be sensitive to the loading modes, the existence of the C-coated shell layer and the resulting formation of an oxide shell layer on the surface of the C-coated Fe NW.Article Citation - WoS: 28Citation - Scopus: 29Oxidation of Nanocrystalline Aluminum by Variable Charge Molecular Dynamics(Elsevier Ltd., 2010) Perron, A.; Garruchet, S.; Politano, O.; Aral, Gürcan; Vignal, V.We investigate the oxidation of nanocrystalline aluminum surfaces using molecular dynamics (MD) simulations with the variable charge model that allows charge dynamically transfer among atoms. The interaction potential between atoms is described by the electrostatic plus (Es+) potential model, which is composed of an embedded atom method potential and an electrostatic term. The simulations were performed from 300 to 750 K on polycrystalline samples with a mean grain size of 5 nanometers. We mainly focused on the effect of the temperature parameter on the oxidation kinetic. The results show that, beyond a first linear regime, the kinetics follows a direct logarithmic law (governed by diffusion process) and tends to a limiting value corresponding to a thickness of similar to 3 nm. We also characterized at 600 K the effects of an external applied strain on the microstructure and the chemical composition of oxide films formed at the surface. In particular, we obtained a partially crystalline oxide films for all temperatures and we noticed a strong correlation between the degree of crystallinity of the oxide film and the oxidation temperature. (C) 2009 Elsevier Ltd. All rights reserved.Article Citation - WoS: 50Citation - Scopus: 53Nanoscale Oxide Growth on Al Single Crystals at Low Temperatures: Variable Charge Molecular Dynamics Simulations(American Physical Society, 2006) Hasnaoui, A.; Politano, O.; Salazar, J. M.; Aral, GürcanWe investigate the oxidation of aluminum low-index surfaces [(100), (110), and (111)] at low temperatures (300-600 K) and three different gas pressure values. We use molecular dynamics (MD) simulations with dynamic charge transfer between atoms where the interaction between atoms is described by the Es+ potential composed of the embedded atom method (EAM) potential and an electrostatic contribution. In the considered temperature range and under different gas pressure conditions, the growth kinetics follow a direct logarithmic law where the oxide thickness is limited to a value of ∼3 nm. The fitted curves allow us to determine the temperature and the pressure dependencies of the parameters involved in the growth law. During the adsorption stage, we observe a rotation of the oxygen pair as a precursor process to its dissociation. In most cases, the rotation aligns the molecule vertically to the Al surface. The separation distance after dissociation ranges from 3 to 9. Atomistic observations revealed that the oxide presents a dominant tetrahedral (Al O4) environment in the inner layer and mixed tetrahedral and octahedral (Al O6) environments in the outer oxide region when the oxide thickness reaches values beyond ∼2 nm.Article Citation - WoS: 32Citation - Scopus: 34Effects of Oxidation on Tensile Deformation of Iron Nanowires: Insights From Reactive Molecular Dynamics Simulations(American Institute of Physics, 2016) Aral, Gürcan; Wang, Yun-Jiang; Ogata, Shigenobu; Van Duin, Adri C.T.The influence of oxidation on the mechanical properties of nanostructured metals is rarely explored and remains poorly understood. To address this knowledge gap, in this work, we systematically investigate the mechanical properties and changes in the metallic iron (Fe) nanowires (NWs) under various atmospheric conditions of ambient dry O2 and in a vacuum. More specifically, we focus on the effect of oxide shell layer thickness over Fe NW surfaces at room temperature. We use molecular dynamics (MD) simulations with the variable charge ReaxFF force field potential model that dynamically handles charge variation among atoms as well as breaking and forming of the chemical bonds associated with the oxidation reaction. The ReaxFF potential model allows us to study large length scale mechanical atomistic deformation processes under the tensile strain deformation process, coupled with quantum mechanically accurate descriptions of chemical reactions. To study the influence of an oxide layer, three oxide shell layer thicknesses of ∼4.81 Å, ∼5.33 Å, and ∼6.57 Å are formed on the pure Fe NW free surfaces. It is observed that the increase in the oxide layer thickness on the Fe NW surface reduces both the yield stress and the critical strain. We further note that the tensile mechanical deformation behaviors of Fe NWs are dependent on the presence of surface oxidation, which lowers the onset of plastic deformation. Our MD simulations show that twinning is of significant importance in the mechanical behavior of the pure and oxide-coated Fe NWs; however, twin nucleation occurs at a lower strain level when Fe NWs are coated with thicker oxide layers. The increase in the oxide shell layer thickness also reduces the external stress required to initiate plastic deformation.Article Citation - WoS: 24Citation - Scopus: 26Role of Surface Oxidation on the Size Dependent Mechanical Properties of Nickel Nanowires: a Reaxff Molecular Dynamics Study(Royal Society of Chemistry, 2017) Aral, Gürcan; Islam, Md Mahbubul; Van Duin, Adri C. T.Highly reactive metallic nickel (Ni) is readily oxidized by oxygen (O2) molecules even at low temperatures. The presence of the naturally resulting pre-oxide shell layer on metallic Ni nano materials such as Ni nanowires (NW) is responsible for degrading the deformation mechanisms and related mechanical properties. However, the role of the pre-oxide shell layer on the metallic Ni NW coupled with the complicated mechanical deformation mechanism and related properties have not yet been fully and independently understood. For this reason, the ReaxFF reactive force field for Ni/O interactions was used to investigate the effect of surface oxide layers and the size-dependent mechanical properties of Ni NWs under precisely controlled tensile loading conditions. To directly quantify the size dependent surface oxidation effect on the tensile mechanical deformation behaviour and related properties for Ni NWs, first, ReaxFF-molecular dynamics (MD) simulations were carried out to study the oxidation kinetics on the free surface of Ni NWs in a molecular O2 environment as a function of various diameters (D = 5.0, 6.5, and 8.0 nm) of the NWs, but at the same length. Single crystalline, pure metallic Ni NWs were also studied as a reference. The results of the oxidation simulations indicate that a surface oxide shell layer with limiting thickness of ∼1.0 nm was formed on the free surface of the bare Ni NW, typically via dissociation of the O-O bonds and the subsequent formation of Ni-O bonds. Furthermore, we investigated the evolution of the size-dependent intrinsic mechanical elastic properties of the core-oxide shell (Ni/NixOy) NWs by comparing them with their un-oxidized counterparts under constant uniaxial tensile loading. We found that the oxide shell layer significantly decreases the mechanical properties of metallic Ni NW as well as facilitates the initiation of plastic deformation as a function of decreasing diameter. The disordered oxide shell layer on the Ni NW's surface remarkably reduces the yield stress and Young's modulus, due to the increased softening effects with the decreasing NW diameter, compared to un-oxidized counterparts. Moreover, the onset of plastic deformation occurs at a relatively low yielding strain and stress level for the smaller diameter of oxide-coated Ni NWs in comparison to their pure counterparts. Furthermore, for pure Ni NWs, Young's modulus, the yielding stress and strain slightly decrease with the decrease in the diameter size of Ni NWs.Article Citation - WoS: 1Citation - Scopus: 2Reactive Wetting of Metallic/Ceramic (al/Α-al2 O3 ) Systems: a Parallel Molecular Dynamics Simulation Study(TÜBİTAK - Türkiye Bilimsel ve Teknolojik Araştırma Kurumu, 2020) Aral, GürcanThe reactive wetting process of a flat solid alumina (?-Al2 O3) ceramic surface by metallic aluminum (Al) nanodroplets with different shapes (spherical, cylindrical, and layer) is studied using parallel molecular dynamics (MD) simulations based on a variable charge MD method, with focuses on heat transfer, mass transfer, and the structure of the reactive region at the Al/?-Al2 O3 interface. We find that the diffusion of oxygen (O) atoms from the substrate into the droplet leads to the formation of a continuous layer of reaction product at the interface. The diffusion length of oxygen atoms into the spherical Al droplet is found to be ~7.3 Å, and the number density of O atoms at the ~5 top layers of the substrate decreases substantially. As a result, the structural correlations near the reactive region differ considerably from those in the solid substrate. Heat generated by the exothermic reactions in the reactive region is transferred to both the substrate and the droplet. The heat transfer is found to be sensitive to droplet shape.Article Citation - WoS: 8Citation - Scopus: 8Atomistic Insights on the Influence of Pre-Oxide Shell Layer and Size on the Compressive Mechanical Properties of Nickel Nanowires(American Institute of Physics, 2019) Aral, Gürcan; Islam, Md Mahbubul; Wang, Yun-Jiang; Ogata, Shigenobu; van Duin, Adri C. T.We used ReaxFF reactive molecular dynamics simulations to systematically investigate the effects of a pre-oxide shell layer on the mechanical properties of [001]-oriented nickel (Ni) nanowires (NWs) under the uniaxial compressive loading at room temperature. The pristine Ni NWs are considered as references to compare the mechanical properties of the oxide-coated NWs. We found that the mechanical properties of pristine Ni NWs under uniaxial compression are sensitive to both the diameter of the NWs and the pre-oxide shell layer, and their combined effect determines the overall stress and strain behaviors. The compressive strength of the pristine NWs decreases significantly with the decreasing diameter. We observe that the native defected amorphous pre-oxide shell layer with similar to 1.0 nm thickness leads to a lowering of the mechanical compressive resistivity of NWs and causes additional softening. Oxide-coated NWs exhibit a lesser size-dependent unique properties and a lower overall yield strength compared to their pristine counterparts. The reduction of the mechanical compressive yield stress and strain with the decreasing diameter is due to the substantial changes in plastic flow as well as correlated with the existence of the pre-oxide shell layer as compared to its pristine counterpart. Particularly, pre-oxide shell layers have pronounced effects on the initiation of initial dislocations to onset plastic deformation and consequently on the overall plastic response. Published under license by AIP Publishing.Article Molecular Dynamics Study on the Coupled Effects of Size and Pre-Existing Oxide Layer on the Compressive Mechanical Properties of Copper Nanowires(Elsevier, 2026) Aral, Gurcan; Islam, Md Mahbubul; Amodeo, JonathanCopper nanowires generally exhibit a native oxide shell layer, which can significantly impact their performance and reliability, especially in nanoelectronics applications. Using molecular dynamics simulations with the variable charge ReaxFF potential, we systematically examine the effects of pre-existing oxide layers on the mechanical properties and deformation mechanisms of [001]-oriented Cu nanowires with varying diameters at room temperature. Our findings reveal a size-dependent influence of the native oxide layer on the mechanical behavior. Specifically, the formation of an oxide shell (CuxOy) around the Cu core reduces the activation barrier for defect nucleation, reducing yield properties and, thereby, weakening the nanowires. This effect is more pronounced in smaller samples due to the intensified interaction between the metallic core and the oxide shell. Additionally, while the strength, elastic modulus, and yield stress increase with the diameter of pristine and oxidized specimens, pristine nanowires consistently exhibit superior mechanical properties when compared to their oxidized counterparts. The degradation in mechanical performance primarily stems from the early onset of plasticity initiated at the oxidized surface. These findings emphasize the detrimental impact of native oxide layers on the mechanical behavior of Cu nanowires and highlight the critical role played by size upon the mechanical properties of nano-oxidized metal samples. This work provides valuable insights into tailoring the mechanical properties of Cu nanowires, contributing to the optimization of their performance in both nanoelectronics and mechanical applications.