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Effects of oxidation on tensile deformation of iron nanowires: Insights from reactive molecular dynamics simulations
Aral, G; Wang YJ(王云江); Ogata, S; van Duin, ACT; Aral, G (reprint author), Izmir Inst Technol, Dept Phys, TR-35430 Izmir, Turkey.
Source PublicationJOURNAL OF APPLIED PHYSICS
2016
Volume120Issue:13Pages:135104
ISSN0021-8979
AbstractThe 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 O-2 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 similar to 4.81 angstrom, similar to 5.33 angstrom, and similar to 6.57 angstrom 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. Published by AIP Publishing.
DOI10.1063/1.4963828
URL查看原文
Indexed BySCI ; EI
Language英语
WOS IDWOS:000386155100028
WOS Research AreaPhysics
WOS SubjectPhysics, Applied
Funding OrganizationScientific and Technological Research Council of Turkey (TUBITAK) [BIDEB 2219, 1059B191400364]
DepartmentLNM冲击动力学与新型材料力学性能
Classification二类
Citation statistics
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/59942
Collection非线性力学国家重点实验室
Corresponding AuthorAral, G (reprint author), Izmir Inst Technol, Dept Phys, TR-35430 Izmir, Turkey.
Recommended Citation
GB/T 7714
Aral, G,Wang YJ,Ogata, S,et al. Effects of oxidation on tensile deformation of iron nanowires: Insights from reactive molecular dynamics simulations[J]. JOURNAL OF APPLIED PHYSICS,2016,120(13):135104.
APA Aral, G,王云江,Ogata, S,van Duin, ACT,&Aral, G .(2016).Effects of oxidation on tensile deformation of iron nanowires: Insights from reactive molecular dynamics simulations.JOURNAL OF APPLIED PHYSICS,120(13),135104.
MLA Aral, G,et al."Effects of oxidation on tensile deformation of iron nanowires: Insights from reactive molecular dynamics simulations".JOURNAL OF APPLIED PHYSICS 120.13(2016):135104.
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