MOLECULAR DYNAMICS SIMULATION OF INITIAL RADIATION DAMAGE IN TUNGSTEN

doi:10.11900/0412.1961.2014.00492

Acta Metall Sin

2015, Vol. 51

Issue (6): 724-732 DOI: 10.11900/0412.1961.2014.00492

Current Issue | Archive | Adv Search

MOLECULAR DYNAMICS SIMULATION OF INITIAL RADIATION DAMAGE IN TUNGSTEN

Man YAO¹(

),Wei CUI¹,Xudong WANG¹,Haixuan XU²,S R PHILLPOT³

1 School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024
2 Department of Materials Science and Engineering, University of Tennessee, Knoxiville, TN37996, USA
3 Department of Materials Science and Engineering, University of Florida, Gainesville, FL 32611, USA

Cite this article:

Man YAO, Wei CUI, Xudong WANG, Haixuan XU, S R PHILLPOT. MOLECULAR DYNAMICS SIMULATION OF INITIAL RADIATION DAMAGE IN TUNGSTEN. Acta Metall Sin, 2015, 51(6): 724-732.

Download:

HTML

PDF(1847KB)
Export: BibTeX | EndNote (RIS)

Abstract

Tungsten is a candidate material for the first wall and divertor in a tokamak fusion reactor, in which it is required to withstand a high neutron irradiation. The defects created in cascade form the primary state of damage and their subsequent evolution gives rise to important changes in their microstructures and engineering properties. However, the evolution and aggregation of radiation-induced defects in atomic level can not be observed by experiments up till now. In this work, molecular dynamics (MD) method was used to explore the microstructural processes and atomic mechanism of the formation and evolution of defects in the initial stage of radiation in bcc-W. The range of primary knock-on atom (PKA) energies is 1.0~25.0 keV, and simulation temperature range from 100 to 900 K. The number and distribution of defects produced by displacement cascades have been studied; the influence of PKA direction and temperature on the number of steady Frenkel pairs has also been researched; defect clusters and the threshold energy have been simulated. The results showed that for morphology distribution of defects induced in the peak time of cascade, the more intensive the defects are, the less the steady Frenkel pairs numbers are, on the contrary, the more decentralized the defects are, the more the steady Frenkel pairs numbers are; the number of steady Frenkel pairs is insensitive to PKA direction, but has a trend to decline with the temperature elevating; the percentage of interstitial clusters is higher than that of the vacancy clusters, while vacancies tend to form larger clusters; the average threshold energy of W is less affected by temperature and has certain anisotropy. The results of this work can provide data for analyzing the behavior of W material under nuclear environment.

Key words: W molecular dynamics (MD) displacement cascade steady Frenkel pairs number displacement threshold energy

	Service

	E-mail this article
	Add to citation manager
	E-mail Alert
	RSS
	（）
	Articles by authors
	Man YAO
	Wei CUI
	Xudong WANG
	Haixuan XU
	S R PHILLPOT

URL:

https://www.ams.org.cn/EN/10.11900/0412.1961.2014.00492 OR https://www.ams.org.cn/EN/Y2015/V51/I6/724

Fig.1 Evolution curves of number of Frenkel pairs with time in displacement cascade casued by a set of primary knock-on atoms (PKAs) with various energies at 100 K

Fig.2 Distributions of radiation-induced Frenkel pairs in different moments at 100 K (The PKA energy is 10.0 keV and the PKA velocity direction is parallel to the crystallographic direction [135] of bcc-W, black balls represent the vacancies and white balls the interstitials)

Fig.3 Distributions of radiation-induced Frenkel pairs at peak time in different morphologies at 100 K (The PKA energy is 20.0 keV, the PKA velocity direction is parallel to the crystallographic direction [135] of bcc-W, and in the circles the alternating sequence of interstitials and vacancies are shown)

Fig.4 Numbers of survival Frenkel pairs at steady stage as a function of PKA energy (Solid dots represent the numbers of steady Frenkel pairs estimated by Norgett-Robinson-Torrens (NRT) formula N_FS(NRT), the hollow circles are the values simulated by molecular dynamics (MD) N_FS, the bars represent the standard deviations)

Fig.5 Cascade efficiency h as a function of PKA energy

Table1 Number and its floating of Frenkel pairs at steady stage along various crystallographic directions of bcc-W with PKA energy of 3.0 keV at 100 K

Fig.6 N_FS at steady stage in cascade simulations with PKA energies of 3.0 keV (a) and 5.0~15.0 keV (b) at various temperatures 100~900 K of bcc-W

Fig.7 Fractions of interstitials f_cliand vacancies f_clvvia PKA energy (10.0~25.0 keV) at 100 K at steady stage

Fig.8 Evolution of point defects during steady stage at 900 K with PKA energy 15.0 keV at 20.52 ps (a), 25.90 ps (b), 28.83 ps (c), 31.76 ps (d), 34.70 ps (e) and 40.72 ps (f) (Black balls represent the vacancies and white balls the interstitials)

Fig.9 Relationship of cluster size (the number of defects in each cluster) and number with PKA energy 25.0 keV at 100 K

Fig.10 Comparisons of threshold energies simulated in this work and other works via simulations or experiments for W

Fig.11 Threshold energy at 100 K along different crystallographic directions (Blue dots represent average value and red dots represent the values with the frequency of maximum)

[1]	Bolt H, Barabash V, Federici G, Linke J, Loarte A, Roth J, Sato K. J Nucl Mater, 2002; 307: 43
[2]	Borovikov V, Tang X Z, Perez D, Bai X M, Uberuaga B P, Voter A F. J Phys—Condens Matter, 2013; 25: 035402
[3]	Troev T, Nankov N, Yoshiie T. Nucl Instr Meth, 2011; 269B: 566
[4]	Rieth M, Dudarev S L, Gonzalez de Vicente S M, Aktaa J, Ahlgren T, Antusch S, Palacios T. J Nucl Mater, 2013; 432: 482
[5]	He X F, Yang W, Fan S. Acta Phys Sin, 2009; 58: 8657 (贺新福, 杨文, 樊胜. 物理学报, 2009; 58: 8657)
[6]	Guinan M W, Kinney J H. J Nucl Mater, 1981; 103-104: 1319
[7]	Xu Q, Yoshiie T, Huang H C. Nucl Instr Meth, 2003; 206B: 123
[8]	Li M, Cui J C, Wang J, Hou Q. J Nucl Mater, 2013; 433: 17
[9]	Caturla M J, Diaz de la Rubia T, Victoria M, Corzine R K, James M R, Greene G A. J Nucl Mater, 2001; 296: 90
[10]	Troev T, Popov E, Staikov P, Nankov N, Yoshiie T. Nucl Instr Meth, 2009; 267B: 535
[11]	Park N Y, Kim Y C, Seok H K, Han S H, Cho S, Cha P R. Nucl Instr Meth, 2007; 265B: 47
[12]	Fu B Q, Xu B, Lai W S, Yuan Y, Xu H Y, Li C, Jia Y Z, Liu W. J Nucl Mater, 2013; 441: 24
[13]	Biersack J P, Ziegler J F. Nucl Instrum Methods Phys Res, 1982; 194: 93
[14]	Lee B J, Baskes M I, Kim H, Yang K C. Phys Rev, 2001; 64B: 184102
[15]	Yao M, Gao X, Zeng W P, Wang X D, Xu H X, Phillpot S R. Acta Metall Sin, 2013; 49: 530 (姚曼, 高晓, 曾维鹏, 王旭东, 徐海譞, Phillpot S R. 金属学报, 2013; 49: 530)
[16]	Xu H X. From Electronic Structure of Point Defects to Physical Properties of Complex Materials Using Atomic-level Simulations. Gainesville: University of Florida, 2010: 148
[17]	Bacon D J, Calder A F, Gao F, Kapinos V G, Wooding S J. Nucl Instr Meth, 1995; 102B: 37
[18]	Norgett M J, Robinson M T, Torrens I M. Nucl Eng Des, 1975; 33: 50
[19]	Bj?rkas C, Nordlund K, Dudarev S. Nucl Instr Meth, 2009; 267B: 3204
[20]	Bacon D J, Gao F, Osetsky Y N. J Nucl Mater, 2000; 276: 1
[21]	Wooding S J, Bacon D J, Phythian W J. Philos Mag, 1995; 72A: 1261
[22]	Fikar J, Schaeublin R. Nucl Instr Meth, 2007; 255B: 27
[23]	Gao F, Bacon D J, Flewitt P E J, Lewis T A. J Nucl Mater, 1997; 249: 77
[24]	Derlet P M, Nguyen-Manh D, Dudarev S L. Phys Rev, 2007; 76B: 054107
[25]	Fikar J, Schaeublin R. J Nucl Mater, 2009; 386-388: 97
[26]	Nguyen-Manh D, Horsfield A P, Dudarev S L. Phys Rev, 2006; 73B: 020101
[27]	Bai X M, Voter A F, Hoagland R G, Nastasi M, Uberuaga B P. Science, 2010; 327: 1631
[28]	Vajda P, Biget M, Lucasson A, Lucasson P. J Phys, 1977; 7F: L123
[29]	Maury F, Biget M, Vajda P, Lucasson A, Lucasson P. Radiat Eff Defects Solids, 1978; 38: 53
[30]	Sigle W, Seeger A. Phys Status Solidi, 1994; 146A: 57
[31]	Zepeda-Ruiz L A, Han S, Srolovitz D J, Car R, Wirth B D. Phys Rev, 2003; 67B: 134114
[32]	King W E, Benedek R. Phys Rev, 1981; 23B: 6335

[1]	ZHENG Liang, ZHANG Qiang, LI Zhou, ZHANG Guoqing. Effects of Oxygen Increasing/Decreasing Processes on Surface Characteristics of Superalloy Powders and Properties of Their Bulk Alloy Counterparts: Powders Storage and Degassing[J]. 金属学报, 2023, 59(9): 1265-1278.
[2]	DU Jinhui, BI Zhongnan, QU Jinglong. Recent Development of Triple Melt GH4169 Alloy[J]. 金属学报, 2023, 59(9): 1159-1172.
[3]	ZHAO Peng, XIE Guang, DUAN Huichao, ZHANG Jian, DU Kui. Recrystallization During Thermo-Mechanical Fatigue of Two High-Generation Ni-Based Single Crystal Superalloys[J]. 金属学报, 2023, 59(9): 1221-1229.
[4]	BAI Jiaming, LIU Jiantao, JIA Jian, ZHANG Yiwen. Creep Properties and Solute Atomic Segregation of High-W and High-Ta Type Powder Metallurgy Superalloy[J]. 金属学报, 2023, 59(9): 1230-1242.
[5]	CHEN Liqing, LI Xing, ZHAO Yang, WANG Shuai, FENG Yang. Overview of Research and Development of High-Manganese Damping Steel with Integrated Structure and Function[J]. 金属学报, 2023, 59(8): 1015-1026.
[6]	LI Jingren, XIE Dongsheng, ZHANG Dongdong, XIE Hongbo, PAN Hucheng, REN Yuping, QIN Gaowu. Microstructure Evolution Mechanism of New Low-Alloyed High-Strength Mg-0.2Ce-0.2Ca Alloy During Extrusion[J]. 金属学报, 2023, 59(8): 1087-1096.
[7]	DING Hua, ZHANG Yu, CAI Minghui, TANG Zhengyou. Research Progress and Prospects of Austenite-Based Fe-Mn-Al-C Lightweight Steels[J]. 金属学报, 2023, 59(8): 1027-1041.
[8]	SI Yongli, XUE Jintao, WANG Xingfu, LIANG Juhua, SHI Zimu, HAN Fusheng. Effect of Cr Addition on the Corrosion Behavior of Twinning-Induced Plasticity Steel[J]. 金属学报, 2023, 59(7): 905-914.
[9]	ZHANG Bin, TIAN Da, SONG Zhuman, ZHANG Guangping. Research Progress in Dwell Fatigue Service Reliability of Titanium Alloys for Pressure Shell of Deep-Sea Submersible[J]. 金属学报, 2023, 59(6): 713-726.
[10]	WU Dongjiang, LIU Dehua, ZHANG Ziao, ZHANG Yilun, NIU Fangyong, MA Guangyi. Microstructure and Mechanical Properties of 2024 Aluminum Alloy Prepared by Wire Arc Additive Manufacturing[J]. 金属学报, 2023, 59(6): 767-776.
[11]	ZHANG Deyin, HAO Xu, JIA Baorui, WU Haoyang, QIN Mingli, QU Xuanhui. Effects of Y₂O₃ Content on Properties of Fe-Y₂O₃ Nanocomposite Powders Synthesized by a Combustion-Based Route[J]. 金属学报, 2023, 59(6): 757-766.
[12]	WANG Hanyu, LI Cai, ZHAO Can, ZENG Tao, WANG Zumin, HUANG Yuan. Direct Alloying of Immiscible Tungsten and Copper Based on Nano Active Structure and Its Thermodynamic Mechanism[J]. 金属学报, 2023, 59(5): 679-692.
[13]	FENG Li, WANG Guiping, MA Kai, YANG Weijie, AN Guosheng, LI Wensheng. Microstructure and Properties of AlCo _x CrFeNiCu High-Entropy Alloy Coating Synthesized by Cold Spraying Assisted Induction Remelting[J]. 金属学报, 2023, 59(5): 703-712.
[14]	LIU Manping, XUE Zhoulei, PENG Zhen, CHEN Yulin, DING Lipeng, JIA Zhihong. Effect of Post-Aging on Microstructure and Mechanical Properties of an Ultrafine-Grained 6061 Aluminum Alloy[J]. 金属学报, 2023, 59(5): 657-667.
[15]	XU Lei, TIAN Xiaosheng, WU Jie, LU Zhengguan, YANG Rui. Microstructure and Mechanical Properties of Inconel 718 Powder Alloy Prepared by Hot Isostatic Pressing[J]. 金属学报, 2023, 59(5): 693-702.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Shared

Discussed