Effects of oxidation on tensile deformation of iron nanowires: Insights from reactive molecular dynamics simulations

doi:10.1063/1.4963828

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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.
发表期刊	JOURNAL OF APPLIED PHYSICS
	2016
卷号	120 期号:13 页码:135104
ISSN	0021-8979
摘要	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 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.
DOI	10.1063/1.4963828
URL	查看原文
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:000386155100028
WOS研究方向	Physics
WOS类目	Physics, Applied
项目资助者	Scientific and Technological Research Council of Turkey (TUBITAK) [BIDEB 2219, 1059B191400364]
课题组名称	LNM冲击动力学与新型材料力学性能
论文分区	二类
引用统计	被引频次：26[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/59942
专题	非线性力学国家重点实验室
通讯作者	Aral, G (reprint author), Izmir Inst Technol, Dept Phys, TR-35430 Izmir, Turkey.
推荐引用方式 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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