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

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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
刊名	JOURNAL OF APPLIED PHYSICS
	2016
通讯作者邮箱	gurcanaral@iyte.edu.tr
卷号	120 期号:13 页码:135104
ISSN号	0021-8979
通讯作者	Aral, G (reprint author), Izmir Inst Technol, Dept Phys, TR-35430 Izmir, Turkey.
产权排序	[Aral, Gurcan] Izmir Inst Technol, Dept Phys, TR-35430 Izmir, Turkey; [Wang, Yun-Jiang] Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China; [Ogata, Shigenobu] Osaka Univ, Dept Mech Sci & Bioengn, Grad Sch Engn Sci, Osaka 5608531, Japan; [Ogata, Shigenobu] Kyoto Univ, Ctr Elements Strategy Initiat Struct Mat ESISM, Kyoto 6068501, Japan; [van Duin, Adri C. T.] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16802 USA
中文摘要	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.
分类号	二类
类目[WOS]	Physics, Applied
研究领域[WOS]	Physics
收录类别	SCI ; EI
原文出处	http://dx.doi.org/10.1063/1.4963828
语种	英语
WOS记录号	WOS:000386155100028
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/59942]
专题	力学研究所_非线性力学国家重点实验室
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.(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.