WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
Permanent URI for this collectionhttps://hdl.handle.net/11147/7150
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Article Citation - WoS: 4Citation - Scopus: 4Effect of Oxidation on Mechanical Properties of Copper Nanowire: a Reaxff (reactive Force Field) Molecular Dynamics Study(Aip Publishing, 2023) Aral, Gürcan; Islam, Md MahbubulNanostructures with high surface area to volume ratio, such as oxidized and coated Cu nanowires (NWs), exhibit unique mechanical properties due to their size and surface effects. Understanding the complex oxidation process of Cu NWs at nanoscale and quantifying its resulting effects on mechanical behavior and properties are significantly essential for effective usage of Cu NW devices in a wide range of applications in nanoelectronics. Here, we perform molecular dynamics simulations using ReaxFF (reactive force field) to investigate the oxidation process and mechanisms of [001]-oriented cylindrical Cu NWs and its contribution on the mechanical deformation behavior and material properties as a function of NW sizes. The relatively thin oxide CuxOy layer is formed on the surface of Cu NWs in an O-2 environment, creating a core/shell (Cu/CuxOy) NW structure that played a key role in governing the overall tensile mechanical deformation behavior and properties of Cu NW. The formation of oxide layer effects, including the resulting interface and defects, leads to a reduction in the initial dislocation nucleation barrier, which facilitates the onset of plasticity and stress relaxation, ultimately resulting in a negative impact on the tensile strength, Young's modulus, yield stress and strain, and flow stress when compared to pristine counterparts. It is worth noting that the tensile mechanical response and properties of the Cu NWs are highly dependent on the pre-existing oxide shell layer associated with the size of NW, determining the overall mechanical performance and properties of Cu NWs.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: 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: 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: 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 Citation - WoS: 18Citation - Scopus: 19Oxyhydroxide of Metallic Nanowires in a Molecular H2o and H2o2 Environment and Their Effects on Mechanical Properties(Royal Society of Chemistry, 2018) Aral, Gürcan; İslam, Md Mahbubul; Wang, Yun-Jiang; Ogata, Shigenobu; van Duin, Adri C. T.To avoid unexpected environmental mechanical failure, there is a strong need to fully understand the details of the oxidation process and intrinsic mechanical properties of reactive metallic iron (Fe) nanowires (NWs) under various aqueous reactive environmental conditions. Herein, we employed ReaxFF reactive molecular dynamics (MD) simulations to elucidate the oxidation of Fe NWs exposed to molecular water (H2O) and hydrogen peroxide (H2O2) environment, and the influence of the oxide shell layer on the tensile mechanical deformation properties of Fe NWs. Our structural analysis shows that oxidation of Fe NWs occurs with the formation of different iron oxide and hydroxide phases in the aqueous molecular H2O and H2O2 oxidizing environments. We observe that the resulting microstructure due to pre-oxide shell layer formation reduces the mechanical stress via increasing the initial defect sites in the vicinity of the oxide region to facilitate the onset of plastic deformation during tensile loading. Specifically, the oxide layer of Fe NWs formed in the H2O2 environment has a relatively significant effect on the deterioration of the mechanical properties of Fe NWs. The weakening of the yield stress and Young modulus of H2O2 oxidized Fe NWs indicates the important role of local oxide microstructures on mechanical deformation properties of individual Fe NWs. Notably, deformation twinning is found as the primary mechanical plastic deformation mechanism of all Fe NWs, but it is initially observed at low strain and stress level for the oxidized Fe NWs.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: 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: 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.