高熵合金辐照性能的计算机模拟进展

doi:10.11896/cldb.20040054

Abstract
Figure/Table
References
Related Citation (15)

Download:

Full Text ( PDF ) (7674KB)
Export: BibTeX | EndNote (RIS)

Abstract Nuclear power plays a vital role in the existing energy system and is an essential part of the clean energy that is urgently needed in the world today. Nuclear structural materials are one of the most critical factors to ensure the reliability and safety of nuclear power systems. In the future fourth-generation fission and fusion reactors, the core structural materials will be in harsh environments such as high temperature, strong chemical corrosion, and intense neutron irradiation. This extremely harsh application environment puts stringent requirements on the structural materials used for future reactors. High energy neutrons generated by nuclear fission or nuclear fusion would cause significant atomic displacement in the material and produce point defects or defect clusters, which will degrade the performance of the material. Therefore, it is crucial to study the damage mechanism of materials under irradiation conditions and to develop new irradiation-resistant structural materials for the implementation of advanced reactors. In recent years, as a new type of alloys, high entropy alloy (HEAs) has shown good irradiation resistance and corrosion resistance, hence they have become one of the prominent candidates for the structural materials used in the future reactors. Among various efforts to study the irradiation damage mechanism of HEAs, computational simulation has become an extraordinary method to understand their radiation resistance, since experiments would be limited by the cost and availability of the equipment.
At present, there still exist many problems in the simulation of the irradiation performance of HEAs. One of the most important factor is that the disordered state caused by the random arrangement of elements poses a significant challenge to computational simulation methods. For example, due to the random arrangement of elements, it is difficult to define the chemical potential of each constituent element, which leads to different results in the calculation of defect energies in HEAs. Due to the large number of constituent elements, the empirical potentials for HEAs are difficult to obtain, which makes it challenging to carry out molecular dynamics simulation and other simulation methods. Moreover, the first-principles calculation method, which does not rely on the empirical potentials, is limited by computational capability. It can only simulate small atomic systems, but can not simulate the nature of defect clusters and the long-term diffusion of defects. These factors are the limitations in the simulation of the irradiation performance of HEAs.
Despite these limitations, in recent years, researchers have made significant progress in the simulation of the irradiation performance of HEAs. For example, the analysis of chemical disorder helps to explain the relationship between irradiation performance and the structure of HEAs. The mechanism of defect generation under irradiation conditions is well demonstrated by analyzing the initial displacement damage and the properties of the displacement threshold energy. The sluggish diffusion effect and the preferential diffusion of defects are explored by calculating the formation and migration energy of defects. Finally, the recombination of Frenkel defects and interactions among different types of defects are also studied, which elucidate the mechanism of defect evolution in HEAs.
In this paper, recent progress on computer simulation of irradiation performance of HEAs in recent years is reviewed. First, the basic properties of HEAs and several methods used for irradiation damage simulations are briefly introduced. Then, the irradiation damage mechanisms of HEAs are discussed in five aspects as follows: ⅰ. defect generation mechanism, ⅱ. the energetic properties of defects, ⅲ. defect diffusion properties, ⅳ. defect recombination properties, and ⅴ.the interactions among different defects. Finally, we provide some views on the current challenges and possible directions in the future .

Key words： high entropy alloy irradiation simulation molecular dynamics ab initio calculations defect evolution

Published: 02 September 2020

CLC number:

TL34

Fund:National Natural Science Foundation of China (11975193), Guangdong Basic and Applied Basic Research Foundation (2019A1515011528), Shenzhen Basic Research Program(JCYJ20190808181601662),City University of Hong Kong (9610425), Research Grants Council of Hong Kong ( 21200919), and the Continuous Basic Scientific Research Project (WDJC-2019-10)

About author:: Biao Xu received the B.S. degree in automation from the Hunan Institute of Technology, in 2013, and the M.S. degree in control engineering from Central South University, in 2016. After that, he worked in Huawei as Algorithm engineer for almost 2 years. Then, he became a research assistant at the Engineering School of Southern University of Science and Technology. In Sept. 2019, he became a Ph.D. student of the department of Mechanical Engineering in City University of Hong Kong, Hong Kong, China. His research interest focuses on the application of machine learning and computation intelligence methods in predicting material properties and behavior.
Shijun Zhao is an assistant professor at City University of Hong Kong(China). Dr. Zhao received his Bachelor's degree in physics in 2008 and his Ph.D. degree in nuclear engineering in 2013, both from Peking University. Prior to joining City University of Hong Kong(China) in 2018, he was a postdoctoral research associate at Oak Ridge National Laboratory and Peking University. Dr. Zhao's current research group works on computational defect properties. Specifically, his group aims to understand defect thermodynamics, defect production, defect migration, and defect evolution in different materials under deformation or irradiation conditions

	Service
	E-mail this article
	Add to my bookshelf
	Add to citation manager
	E-mail Alert
	RSS
	Articles by authors
	XU Biao
	FU Shangchao
	ZHAO Shijun
	HE Xinfu

Cite this article:

XU Biao,FU Shangchao,ZHAO Shijun, et al. Computer Simulation of Irradiation Performance of High Entropy Alloy[J]. Materials Reports, 2020, 34(17): 17031-17040.

URL:

http://www.mater-rep.com/EN/10.11896/cldb.20040054 OR http://www.mater-rep.com/EN/Y2020/V34/I17/17031

1 Duffey R B. Progress in Nuclear Energy, 2005, 47(1-4), 535.
2 Yang T, Li C, Zinkle S J, et al.Journal of Materials Research, 2018, 33(19),3077.
3 Agency I E. International Energy Agency: World Energy Outlook 2019, https://www.iea.org/reports/world-energy-outlook-2019.
4 Zinkle S.Advanced irradiation-resistant materials for Generation IV nuclear reactors, Elsevier, Netherlands,2017.
5 Zinkle S J, Was G.Acta Materialia, 2013, 61(3), 735.
6 Cantor B, Chang I, Knight P, et al.Materials Science and Engineering: A, 2004, 375,213.
7 Miracle D B, Senkov O N.Acta Materialia, 2017, 122,448.
8 Yeh J W, Chen S K, Lin S J, et al.Advanced Engineering Materials, 2004, 6(5),299.
9 Gludovatz B, Hohenwarter A, Catoor D, et al.Science, 2014, 345(6201), 1153.
10 Gludovatz B, Hohenwarter A, Thurston K V, et al.Nature Communications, 2016, 7(1), 1.
11 Chen Y, Duval T, Hung U, et al.Corrosion Science, 2005, 47(9),2257.
12 Qiu Y, Thomas S, Gibson M A, et al.NPJ Materials Degradation, 2017, 1(1), 1.
13 Zhang Y, Stocks G M, Jin K, et al.Nature Communications, 2015, 6,8736.
14 Zhang Y, Jin K, Xue H, et al.Journal of Materials Research, 2016, 31(16), 2363.
15 Zhang Y, Zhao S, Weber W J, et al.Current Opinion in Solid State and Materials Science, 2017, 21 (5),221.
16 Zhang Y, Tunes M A, Crespillo M L, et al.Nanotechnology, 2019, 30(29), 294004.
17 Zhao S.Journal of Materials Science & Technology, 2020, 44,133.
18 Zhao S.Journal of Nuclear Materials, 2020, 530,151886.
19 Zhao S, Zhang Y, Weber W J.High entropy alloys: irradiation, in: Re-ference module in materials science and materials engineering, Elsevier,Netherlands, 2020.
20 Tsai K Y, Tsai M H, Yeh J W. Acta Materialia, 2013, 61(13),4887.
21 Tsai M H, Yeh J W. Materials Research Letters, 2014, 2(3),107.
22 Wirth B D, Odette G R, Marian J, et al.Journal of Nuclear Materials, 2004, 329-333,103.
23 Hohenberg P, Kohn W.Physical Review, 1964, 136(3B), 864.
24 Kohn W, Sham L J.Physical Review, 1965, 140(4A), 1133.
25 Willaime F.Revue de Métallurgie-International Journal of Metallurgy, 2001, 98(12), 1065.
26 Fichthorn K A, Weinberg W H.The Journal of Chemical Physics, 1991, 95(2), 1090.
27 Vineyard G H.Journal of Physics and Chemistry of Solids, 1957, 3(1-2), 121.
28 Leino A A, Samolyuk G D, Sachan R, et al.Acta Materialia, 2018, 151,191.
29 Zhao S, Stocks G M, Zhang Y.Physical Chemistry Chemical Physics, 2016, 18(34),24043.
30 Golubov S I, Barashev A V. Radiation Damage Theory in Comprehensive Nuclear Materials, Elsevier, Netherlands, 2012.
31 Norgett M, Robinson M, Torrens I.Nuclear Engineering and Design, 1975, 33(1),50.
32 Zhao S, Liu B, Samolyuk G D, et al.Journal of Nuclear Materials, 2020, 529,151941.
33 Liu B, Yuan F, Jin K, et al.Journal of Physics: Condensed Matter, 2015, 27(43), 435006.
34 Do H S, Lee B J. Scientific Reports, 2018, 8(1), 1.
35 Ullah M W, Aidhy D S, Zhang Y, et al.Acta Materialia, 2016, 109,17.
36 Levo E, Granberg F, Fridlund C, et al.Journal of Nuclear Materials, 2017, 490,323.
37 Ikeda Y, Grabowski B, Körmann F.Materials Characterization, 2019, 147,464.
38 Granberg F, Nordlund K, Ullah M W, et al.Physical Review Letters, 2016, 116(13), 135504.
39 Zhao S.Journal of Materials Research, DOI: 10.1557/jmr.2019.339.
40 Osetsky Y N, Béland L K, Stoller R E.Acta Materialia, 2016, 115,364.
41 Zhao S, Osetsky Y, Zhang Y.Acta Materialia, 2017, 128,391.
42 Zhao S, Egami T, Stocks G M, et al.Physical Review Materials, 2018, 2(1), 013602.
43 Piochaud J, Klaver T, Adjanor G, et al.Physical Review B, 2014, 89(2),024101.
44 Li C, Yin J, Odbadrakh K, et al.Journal of Applied Physics, 2019, 125(15),155103.
45 Guan H, Huang S, Ding J, et al.Acta Materialia, 2020, 187,122.
46 Fan Z, Zhao S, Jin K, et al.Acta Materialia, 2019, 164,283.
47 Chen W, Ding X, Feng Y, et al.Journal of Materials Science & Technology, 2018, 34(2), 355.
48 Zhao S, Velisa G, Xue H, et al.Acta Materialia, 2017, 125,231.
49 Lu C, Niu L, Chen N, et al.Nature Communications, 2016, 7,13564.
50 Norgett M, Robinson M, Torrens I.Annual book of ASTM standards, ASTM,USA,1975.
51 Lennartz R, Dworschak F, Wollenberger H. Journal of Physics F: Metal Physics, 1977, 7(10), 2011.
52 Zhao S, Osetsky Y, Barashev A V, et al. Acta Materialia, 2019, 173,184.
53 Hull D, Bacon D J.Introduction to dislocations, Elsevier, Netherlands, 2011.
54 Greenwood G, Foreman A, Rimmer D. Journal of Nuclear Materials, 1959, 1(4), 305.
55 Terentyev D, Lagerstedt C, Olsson P, et al. Journal of Nuclear Materials, 2006, 351(1-3), 65.
56 Zhao S, Weber W J, Zhang Y. JOM, 2017, 69(11), 2084.
57 Dettmann K, Leibfried G, Schroeder K. Physica Status Solidi (b), 1967, 22(2),423.
58 Was G.Nuclear engineering and radiological sciences, Springer, Berlin, Heidelberg, New York, 2007.
59 Konings R.Comprehensive nuclear materials, Elsevier, Netherlands, 2011.
60 Zhao S, Osetsky Y N, Zhang Y.Journal of Alloys and Compounds, 2017, 701,1003.
61 Zhao S, Osetsky Y, Zhang Y.Physical Review Materials, 2019, 3(10), 103602.
62 Osetsky Y N, Bacon D J.Modelling and Simulation in Materials Science and Engineering, 2003, 11 (4), 427.
63 Zhao S, Chen D, Kai J J. Materials Research Letters, 2019, 7(5),188.
64 Ren X, Shi P, Zhang W, et al.Acta Materialia, 2019, 180,189.