Effects of Mechanical Polishing of Pure Fe Surface on the Diffusion of Ti Atoms: a First Principles Study and the Experimental Verification
WANG Xiao1, YU Xiaohua1,2, LI Xiaoyu1,3, LIU Cheng1, ZHONG Yi1, ZHAN Zhaolin1, DENG Jiushuai1
1 Faculty of Materials Science & Engineering, Kunming University of Science and Technology, Kunming 650093 2 Solid Waste Utilization National Engineering Center, Kunming University of Science and Technology, Kunming 650093 3 School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024
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.
王枭, 于晓华, 李晓宇, 刘成, 钟毅, 詹肇麟, 邓久帅. 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[J]. 材料导报, 2019, 33(6): 1017-1021.
WANG Xiao, YU Xiaohua, LI Xiaoyu, LIU Cheng, ZHONG Yi, ZHAN Zhaolin, DENG Jiushuai. Effects of Mechanical Polishing of Pure Fe Surface on the Diffusion of Ti Atoms: a First Principles Study and the Experimental Verification. Materials Reports, 2019, 33(6): 1017-1021.
1 Zhang C H, Yu F, Wang Y M, et al. Chinese Journal of Rare Matals,2013,37(1),1(in Chinese). 张聪惠, 于飞, 王耀勉,等. 稀有金属,2013,37(1),1. 2 Tao N R. Surface Nanocrystallization microstructure and grain refinement mechanism of pure Fe and Inconel 600 caused by surface mechanical attrition treatment. Master’s Thesis, Institute of Metal Research, Chinese Academy of Science, China,2003(in Chinese). 陶乃镕. 表面机械研磨导致的纯Fe和Inconel 600表面纳米化微观结构及晶粒细化机制研究. 硕士学位论文, 中国科学院金属研究所,2003. 3 Wang H, Zhan Z L, Wu Y X, et al. Transactions of Materials and Heat Treatment,2013,34(s2),184(in Chinese). 王虎, 詹肇麟, 吴云霞, 等. 材料热处理学报,2013,34(s2),184. 4 Tao N R, Sui M L, Lu J, et al. Nanostructured Materials,1999,11(4), 433. 5 Tao N R, Wang Z B, Tong W P, et al. Acta Materialia,2002, 50(18),4603. 6 Tong W P, Tao N R, Wang Z B, et al. Science,2003,299(5607), 686. 7 Tong W P, Han Z, Wang L M, et al. Surface & Coatings Technology,2008,202(20),4957. 8 Zhang Y M, Li Z H, Xu Z. Journal of Taiyuan University Technology,2009,40(3),283(in Chinese). 张艳梅, 李忠厚, 徐重. 太原理工大学学报,2009,40(3),283. 9 Liu H, Ke F J, Pan H, Zhou M. Acta Physca Sinica,2007,56(1),407(in Chinese). 刘浩, 柯孚久, 潘晖, 等. 物理学报,2007,56(1),407. 10 An Y L. Investigation of relative problem about pire iron surface mechanical attrition treatment and first-principles calculations of carbon monoxide surcace absorption. Master’s thesis, Taiyuan University of Technology,China,2011(in Chinese). 安艳丽. 纯铁表面机械研磨相关问题及表面吸附CO的第一性原理研究. 硕士学位论文,太原理工大学,2011. 11 Gao Y. Vacuum,1993(6),53(in Chinese). 高原. 真空,1993(6),53. 12 Yu X, Zhan Z, Rong J, et al. Chemical Physics Letters,2014,600,43. 13 Yu X, Rong J, Zhan Z, et al. Materials & Design,2015,83,15. 14 Yu X, Zhan Z. Nanoscale Research Letters,2014,9(1),516. 15 Villars P, Cenzual K. Pearson's crystal data®:Crystal structure database for inorganic compounds, ASM International, Ohio,2007. 16 Li L H, Wang W L, Hu L, et al. Intermetallics,2014,46,21. 17 Liu N N, Song R B, Sun H Y, et al. Acta Physica Sinica, 2008,57(11),7150(in Chinese). 刘娜娜, 宋仁伯, 孙翰英,等. 物理学报,2008,57(11),7150. 18 Martienssen W, Warlimont H. Springer handbook of condensed matter and materials data,Springer Science & Business Media, Berlin, 2006. 19 Zhao Y H, Lu K. Physical Review B,1997,56(22),14330. 20 Yang C C, Li S. Physical Review B,2007,75(16),165413. 21 Safaei A. The Journal of Physical Chemistry C,2010,114(32),13482. 22 Sun C Q, Wang Y, Tay B K, et al. The Journal of Physical Chemistry B,2002,106(41),10701. 23 Wert C, Zener C. Physical Review,1949,76(8),1169. 24 Yang B, Wang L G, Yi Y, et al. Acta Physica Sinica,2015,64(2),356(in Chinese). 杨彪, 王丽阁, 易勇,等.物理学报,2015,64(2),356. 25 Laidler K J. Journal of Chemical Education,1984,61(6),494.
渝公网安备50019002502923号 版权所有：《材料导报》编辑部
2019, Vol. 33 
