Relaxed energy and structure of edge dislocation in iron

doi:10.1088/1674-1056/20/2/026102

Abstract With modified analytical embedded-atom method and molecular dynamics simulation, this paper simulates the strain energy and the equilibrium core structure of $a\langle 100 \rangle$ edge dislocation in BCC metal iron on atomistic scale. In addition, the trapping effect of dislocation on vacancy is investigated as well. The results show that the equilibrium dislocation core is quite narrow and has a $C_{2v} $ symmetry structure. Calculated strain energy $E_s$ of the dislocation is a linear function of $\ln (R/2b)$ while $R\ge 5.16$~{\AA} (1 Å=0.1 nm), in excellent agreement with the elasticity theory prediction. Determined core radius and energy are 5.16~{\AA} and 0.62~eV/{\AA}, respectively. The closer the vacancy to the dislocation line is, the lower the vacancy formation energy is, this fact implies that the dislocation has a trend to trap the vacancy, especially for a separation distance of the vacancy from dislocation line being less than two lattice constants.

Keywords: iron edge dislocation vacancy modified analytical embedded-atom method

Received: 25 July 2010
Revised: 20 August 2010
Accepted manuscript online:

PACS:	61.82.Bg	(Metals and alloys)
	61.72.Bg
	61.72.Lk	(Linear defects: dislocations, disclinations)
	61.72.jd	(Vacancies)

Fund: Project supported by the State Key Development Program for Basic Research of China (Grant No. 2004CB619302), and the National Natural Science Foundation of China (Grant No. 51071098).

Cite this article:

Zhang Yan(张研), Xie Li-Juan(解丽娟), Zhang Jian-Min(张建民), and Xu Ke-Wei(徐可为) Relaxed energy and structure of edge dislocation in iron 2011 Chin. Phys. B 20 026102

[1]	Xu W and Moriarty J A 1996 Phys. Rev. B 54 6941
[2]	Voskoboinikov R E, Osetsky Y N and Bacon D J 2005 Mater. Sci. Eng. A 400 45
[3]	Bodur C T, Chang J and Argon A S 2005 J. Euro. Ceram. Soc. 25 1431
[4]	Dang H L and Wang C Y 2007 Comput. Mater. Sci. 39 557
[5]	Clouet E 2006 Acta Mater. 54 3543
[6]	Heinisch H L, Gao F, Kurtz R J and Le E A 2006 J. Nucl. Mater. 351 141
[7]	Cottrell A H 1958 Trans. Met. Soc. AIME 212 192
[8]	Ohr S M and Beshers D N 1963 Philos. Mag. 8 1343
[9]	Dow M S and Baskes M I 1983 Phys. Rev. Lett. 50 1258
[10]	Dow M S and Baskes M I 1984 Phys. Rev. B 29 6443
[11]	Seki A, Hellman O and Tanaka S I 1996 Script. Metal. 34 1867
[12]	Johnson R A 1988 Phys. Rev. B 37 3924
[13]	Johnson R A and Oh D J 1989 J. Mater. Res. 4 1195
[14]	Zhang B W and Ouyang Y F 1993 Phys. Rev. B 48 3022
[15]	Zhang B W, Ouyang Y F, Liao S Z and Jin Z P 1999 Physica B 262 218
[16]	Hu W Y, Zhang B W, Huang B Y, Gao F and Bacon D J 2001 J. Phys.: Condens. Matter 13 1193
[17]	Hu W Y, Zhang B W, Shu X L and Huang B Y 1999 J. Alloys Compd. 287 159
[18]	Zhang J M, Ma F and Xu K W 2004 Appl. Surf. Sci. 229 34
[19]	Zhang J M, Ma F and Xu K W 2003 Surf. Interf. Anal. 35 662
[20]	Zhang J M, Ma F, Xu K W and Xin X T 2003 Surf. Interf. Anal. 35 805
[21]	Ma F, Zhang J M and Xu K W 2004 Surf. Interf. Anal. 36 355
[22]	Xin H, Zhang J M, Wei X M and Xu K W 2005 Surf. Interf. Anal. 37 608
[23]	Zhang J M, Xin H and Wei X M 2005 Appl. Surf . Sci. 246 14
[24]	Zhang J M, Xin H and Wei X M 2005 Acta Phys. Sin. 54 237 (in Chinese)
[25]	Zhang J M, Wei X M, Xin H and Xu K W 2005 Chin. Phys. 14 1015
[26]	Zhang J M, Wei X M and Xin H 2004 Surf. Interf. Anal. 36 1500
[27]	Zhang J M, Wei X M and Xin H 2005 Appl. Surf. Sci. 243 1
[28]	Zhang J M, Huang Y H, Xu K W and Ji V 2007 Chin. Phys. 16 210
[29]	Rose J H, Smith J R, Guinea F and Ferante J 1984 Phys. Rev. B 29 2963
[30]	Harder J M and Bacon D J 1988 Philos. Mag. A 58 165
[31]	Smith R W and Srolovitz D J 1996 J. Appl. Phys. 79 1448
[32]	Beeler Jr J R 1983 Radiation Effects Computer Experiments (Amsterdam: North-Holland) p. 128
[33]	Gilman J J 2005 Mater. Sci. Eng. A 409 7
[34]	Gehlen P C, Rosenfield A R and Hahn G T 1968 J. Appl. Phys. 39 5246 endfootnotesize

[1]	Conductive path and local oxygen-vacancy dynamics: Case study of crosshatched oxides Z W Liang(梁正伟), P Wu(吴平), L C Wang(王利晨), B G Shen(沈保根), and Zhi-Hong Wang(王志宏). Chin. Phys. B, 2023, 32(4): 047303.
[2]	Focused-ion-beam assisted technique for achieving high pressure by uniaxial-pressure devices Di Liu(刘迪), Xingyu Wang(王兴玉), Zezhong Li(李泽众), Xiaoyan Ma(马肖燕), and Shiliang Li(李世亮). Chin. Phys. B, 2023, 32(4): 047401.
[3]	Bismuth doping enhanced tunability of strain-controlled magnetic anisotropy in epitaxial Y₃Fe₅O₁₂(111) films Yunpeng Jia(贾云鹏), Zhengguo Liang(梁正国), Haolin Pan(潘昊霖), Qing Wang(王庆), Qiming Lv(吕崎鸣), Yifei Yan(严轶非), Feng Jin(金锋), Dazhi Hou(侯达之), Lingfei Wang(王凌飞), and Wenbin Wu(吴文彬). Chin. Phys. B, 2023, 32(2): 027501.
[4]	Magnetic triangular bubble lattices in bismuth-doped yttrium iron garnet Tao Lin(蔺涛), Chengxiang Wang(王承祥), Zhiyong Qiu(邱志勇), Chao Chen(陈超), Tao Xing(邢弢), Lu Sun(孙璐), Jianhui Liang(梁建辉), Yizheng Wu(吴义政), Zhong Shi(时钟), and Na Lei(雷娜). Chin. Phys. B, 2023, 32(2): 027505.
[5]	Molecular dynamics study of interactions between edge dislocation and irradiation-induced defects in Fe–10Ni–20Cr alloy Tao-Wen Xiong(熊涛文), Xiao-Ping Chen(陈小平), Ye-Ping Lin(林也平), Xin-Fu He(贺新福), Wen Yang(杨文), Wang-Yu Hu(胡望宇), Fei Gao(高飞), and Hui-Qiu Deng(邓辉球). Chin. Phys. B, 2023, 32(2): 020206.
[6]	Improving the teleportation of quantum Fisher information under non-Markovian environment Yan-Ling Li(李艳玲), Yi-Bo Zeng(曾艺博), Lin Yao(姚林), and Xing Xiao(肖兴). Chin. Phys. B, 2023, 32(1): 010303.
[7]	Josephson vortices and intrinsic Josephson junctions in the layered iron-based superconductor Ca₁₀(Pt₃As₈)((Fe_0.9Pt_0.1)₂As₂)₅ Qiang-Tao Sui(随强涛) and Xiang-Gang Qui(邱祥冈). Chin. Phys. B, 2022, 31(9): 097403.
[8]	Exploring Majorana zero modes in iron-based superconductors Geng Li(李更), Shiyu Zhu(朱诗雨), Peng Fan(范朋), Lu Cao(曹路), and Hong-Jun Gao(高鸿钧). Chin. Phys. B, 2022, 31(8): 080301.
[9]	Wake-up effect in Hf_0.4Zr_0.6O₂ ferroelectric thin-film capacitors under a cycling electric field Yilin Li(李屹林), Hui Zhu(朱慧), Rui Li(李锐), Jie Liu(柳杰), Jinjuan Xiang(项金娟), Na Xie(解娜), Zeng Huang(黄增), Zhixuan Fang(方志轩), Xing Liu(刘行), and Lixing Zhou(周丽星). Chin. Phys. B, 2022, 31(8): 088502.
[10]	Evolution of electrical conductivity and semiconductor to metal transition of iron oxides at extreme conditions Yukai Zhuang(庄毓凯) and Qingyang Hu(胡清扬). Chin. Phys. B, 2022, 31(8): 089101.
[11]	Improved performance of MoS₂ FET by in situ NH₃ doping in ALD Al₂O₃ dielectric Xiaoting Sun(孙小婷), Yadong Zhang(张亚东), Kunpeng Jia(贾昆鹏), Guoliang Tian(田国良), Jiahan Yu(余嘉晗), Jinjuan Xiang(项金娟), Ruixia Yang(杨瑞霞), Zhenhua Wu(吴振华), and Huaxiang Yin(殷华湘). Chin. Phys. B, 2022, 31(7): 077701.
[12]	Quantum speed limit of the double quantum dot in pure dephasing environment under measurement Zhenyu Lin(林振宇), Tian Liu(刘天), Zongliang Li(李宗良), Yanhui Zhang(张延惠), and Kang Lan(蓝康). Chin. Phys. B, 2022, 31(7): 070307.
[13]	Influence of water environment on paint removal and the selection criteria of laser parameters Li-Jun Zhang(张丽君), Kai-Nan Zhou(周凯南), Guo-Ying Feng(冯国英), Jing-Hua Han(韩敬华),Na Xie(谢娜), and Jing Xiao(肖婧). Chin. Phys. B, 2022, 31(6): 064205.
[14]	Dependence of nitrogen vacancy color centers on nitrogen concentration in synthetic diamond Yong Li(李勇), Xiaozhou Chen(陈孝洲), Maowu Ran(冉茂武), Yanchao She(佘彦超), Zhengguo Xiao(肖政国), Meihua Hu(胡美华), Ying Wang(王应), and Jun An(安军). Chin. Phys. B, 2022, 31(4): 046107.
[15]	Intrinsic V vacancy and large magnetoresistance in V_1-δSb₂ single crystal Yong Zhang(张勇), Xinliang Huang(黄新亮), Jinglei Zhang(张警蕾), Wenshuai Gao(高文帅), Xiangde Zhu(朱相德), and Li Pi(皮雳). Chin. Phys. B, 2022, 31(3): 037102.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

Relaxed energy and structure of edge dislocation in iron

Cite this article:

Online attention