纯Fe表面机械研磨处理对Ti原子扩散特性影响的第一性原理计算及实验验证

doi:10.11896/cldb.201906019

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Abstract This contribution presents a first principles analysis and experimental study on how the mechanical attrition treatment of pure Fe surface inf-luences Ti atoms diffusion. The influence of vacancies on lattice constant, local density of states, thermodynamic parameters of pure Fe was calculated by PAW method under the framework of density functional theory. Combined with transitional state search, the diffusion behavior of Ti atoms on the surface of pure Fe was investigated. The simulation and calculation showed that the increase of the vacancy concentration can lead to the decreases in lattice constant, local density of states, Helmholtz free energy and binding energy of the system, as well as the increments of phonon-assisted vibrational energy, entropy and constant volume heat capacity. For 3×3×3 supercells of Fe containing one vacancy and two vacancies, the energy barriers of Ti atom diffusion were calculated to be 0.659 eV and 0.353 eV, respectively. Moreover, it was found that the diffusion coefficient at 673 K on the mechanical attrition treated surface approaches the value at 1 073 K on the untreated surface. On the other hand, we conducted the experiments for the microstructure observation, cross-sectional elemental analysis and phase structure determination upon the Fe samples experienced SMAT and double glow plasma tetanizing at 673 K, by means of scanning electron microscopy (SEM), energy dispersive spectrometry (EDS) and X-ray diffraction (XRD). It was found that the SMAT-induced surface vacancies increment of pure Fe can effectively reduce diffusion temperature, and the formation of about 12 μm thin titanium infiltration layer on the sample surface was observed. Our work is expected to provide a reference for the study of low-temperature plasma titanizing by tailoring surface vacancy concentration.

Key words： first principles plasma titanizing mechanical attrition diffusion activation energy transition state

Published: 03 April 2019

CLC number:

TG174.4

Fund:This work was financially supported by the National Natural Science Foundation of China(51665022), the National Natural Science Foundation Youth Fund of China(51601081).

About author:: Xiao Wangreceived his M.S. degree in June 2016 from Kunming University of Science and Technology, China. He is currently a Ph.D. student majored in Faculty of Materials Science & Engineering of Kunming University of Science and Technology by professor Zhaolin Zhan. His current research interests include the design and simulation of materials interface.Zhaolin Zhanis a professor of the Faculty of Materials Science and Engineering, kunming University of Science and Technology. He mainly engaged in material surface modification, interface characteristics and other fields.

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	WANG Xiao
	YU Xiaohua
	LI Xiaoyu
	LIU Cheng
	ZHONG Yi
	ZHAN Zhaolin
	DENG Jiushuai

Cite this article:

WANG Xiao,YU Xiaohua,LI Xiaoyu, et al. Effects of Mechanical Polishing of Pure Fe Surface on the Diffusion of Ti Atoms: a First Principles Study and the Experimental Verification[J]. Materials Reports, 2019, 33(6): 1017-1021.

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http://www.mater-rep.com/EN/10.11896/cldb.201906019 OR http://www.mater-rep.com/EN/Y2019/V33/I6/1017

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