Molecular dynamics study of temperature effects on shock response and plastic deformation mechanism of CoCrFeMnNi high-entropy alloys

Wen Peng; Tao Gang

doi:10.7498/aps.71.20221621

Abstract

High-entropy alloys have broad application prospects in aviation, aerospace, military and other fields due to their excellent mechanical properties. Temperature is an important external factor affecting the shock response of high-entropy alloys. In this paper, we investigate the effects of temperature on the shock response and plastic deformation mechanism of CoCrFeMnNi high-entropy alloys by using molecular dynamics method. The effects of temperature on the atomic volume and the radial distribution function of CoCrFeMnNi high-entropy alloy are studied. Then, the piston method is used to generate shock waves in the sample to study the shock response of CoCrFeMnNi high-entropy alloy. We observe the evolution of atomic-scale defects during the shock compression by the polyhedral template matching method. The results show that the shock pressure, the shock wave propagation velocity, and the rising of shock-induced temperature all decrease with the initial temperature increasing. For example, when piston velocity U_p = 1.5 km/s, the shock pressure at an initial temperature of 1000 K decreases by 6.7% in comparison with that at 1 K. Moreover, the shock Hugoniot elastic limit decreases linearly with the increase of temperature. The Hugoniot U_p-U_s curve of CoCrFeMnNi HEA in the plastic stage can be linearly fitted by the formula U_s = c₀ + sU_p, where c₀ decreases with temperature increasing. As the shock intensity increases, the CoCrFeMnNi high-entropy alloy undergoes complex plastic deformation, including dislocation slip, phase transformation, deformation twinning, and shock-induced amorphization. At relatively high initial temperature, disordered clusters appear inside CoCrFeMnNi HEA, which together with the BCC (body-centered cubic) structure transformed from FCC (face-centered cubic) and disordered structure are significant dislocation nucleation sources. Compared with other elements, Mn element accounts for the largest proportion (25.4%) in disordered cluster. Owing to the large atomic volume and potential energy, large lattice distortion and local stress occur around the Mn-rich element, which makes a dominant contribution to shock-induced plastic deformation. At high temperatures, the contribution of Fe element to plastic deformation is as important as that of Mn element. The research results are conducive to understanding the shock-induced plasticity and deformation mechanisms of CoCrFeMnNi high-entropy alloys in depth.

Keywords:

Authors and contacts

Wen Peng,
Tao Gang

School of Energy and Power Engineering, Nanjing University of Science and Technology, Nanjing 210094, China

Corresponding author: Wen Peng, wenpeng@njust.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11802139).

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References

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Cited By

图 1 (a) 小尺寸CoCrFeMnNi高熵合金模型; (b) 大尺寸CoCrFeMnNi高熵合金冲击压缩过程图

Figure 1. CoCrFeMnNi HEA model: (a) Small size; (b) big size for shock compression.

DownLoad: Full-Size Img PowerPoint

图 2 温度对CoCrFeMnNi 高熵合金的影响　(a) 径向分布函数; (b) 原子体积

Figure 2. Effect of temperature on (a) RDFs and (b) atomic volume of CoCrFeMnNi HEA.

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图 3 初始温度为1 K时, 不同U_p下沿z方向上的 (a) P_zz和(b) P_sh

Figure 3. (a) P_zz and (b) P_sh along the z-direction for different U_p at an initial temperature of 1 K.

DownLoad: Full-Size Img PowerPoint

图 4 U_p = 1.5 km/s时, 初始温度对 (a) 冲击压力P_zz、 (b) 剪切应力P_sh和 (c) 温度的影响

Figure 4. Effects of initial temperature on (a) shock pressure, (b) shear stress and (c) temperature when U_p = 1.5 km/s.

DownLoad: Full-Size Img PowerPoint

图 5 不同初始温度下的 (a) U_p-U_s曲线, 以及(b) 拟合参数c₀ 和s

Figure 5. (a) Shock Hugoniot U_p-U_s curves and (b) fitting parameters c₀ and s at different initial temperatures.

DownLoad: Full-Size Img PowerPoint

图 6 (a) 流动应力P_flow随冲击压力P_zz的变化; (b) P_HEL随温度的变化

Figure 6. (a) Flow stress P_flow as a function of shock pressure P_zz; (b) P_HEL as a function of temperature.

DownLoad: Full-Size Img PowerPoint

图 7 不同初始温度下的冲击温升曲线

Figure 7. Shock-induced temperature rise at different initial temperatures.

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图 8 典型U_p时不同初始温度下的缺陷结构特征

Figure 8. Defect structure characteristics at different initial temperatures for typical U_p.

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图 9 典型U_p时不同初始温度下的结构含量随时间的变化　(a) U_p = 0.65 km/s, T = 1 K; (b) U_p = 1.0 km/s, T = 1 K; (c) U_p = 1.5 km/s, T = 1 K; (d) U_p = 0.65 km/s, T = 1000 K; (e) U_p = 1.0 km/s, T = 1000 K; (f) U_p = 1.5 km/s, T = 1000 K

Figure 9. Atomic fraction of FCC, BCC, HCP and disordered structures as a function of the shocked time at different initial temperatures for typical U_p: (a) U_p = 0.65 km/s, T = 1 K; (b) U_p = 1.0 km/s, T = 1 K; (c) U_p = 1.5 km/s, T = 1 K; (d) U_p = 0.65 km/s, T = 1000 K; (e) U_p = 1.0 km/s, T = 1000 K; (f) U_p = 1.5 km/s, T = 1000 K.

DownLoad: Full-Size Img PowerPoint

图 10 U_p = 1.0 km/s时, 初始温度为 (a) 1和 (b) 1000 K时不同元素在不同结构中的占比

Figure 10. When U_p is 1.0 km/s, proportions of Co, Ni, Cr, Fe and Mn with FCC, BCC, HCP and disordered structures as a function of the shocked time at initial temperatures of (a) 1 and (b) 1000 K.

DownLoad: Full-Size Img PowerPoint

图 11 不同原子对之间的势能和原子间距之间的关系^[33]

Figure 11. Potential energy as a function of interatomic spacing^[33].

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图 12 不同冲击压力和温度下, CoCrFeMnNi 高熵合金的变形机制

Figure 12. Deformation mechanisms of CoCrFeMnNi HEA under different shock pressures and temperatures.

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图 13 不同变形机制的演化示意图　(a) 位错滑移; (b)相变; (c)变形孪晶; (d)非晶化

Figure 13. Schematic diagram of different deformation mechanisms: (a) Dislocation slip; (b) phase transition; (c) deformation twinning; (d) amorphization.

DownLoad: Full-Size Img PowerPoint

[1]	Yeh J W, Chen S K, Lin S J, Gan J Y, Chin T S, Shun T T, Tsau C H, Chang S Y 2004 Adv. Eng. Mater. 6 299 Google Scholar
[2]	Cantor B, Chang I T H, Knight P, Vincent A J B 2004 Mater. Sci. Eng. A 375–377 213 Google Scholar
[3]	Li Z, Zhao S, Ritchie R O, Meyers M A 2019 Prog. Mater. Sci. 102 296 Google Scholar
[4]	Miracle D B, Senkov O N 2017 Acta Mater. 122 448 Google Scholar
[5]	Zhang Y, Zuo T T, Tang Z, Gao M C, Dahmen K A, Liaw P K, Lu Z P 2014 Prog. Mater. Sci. 61 1 Google Scholar
[6]	Li W, Xie D, Li D, Zhang Y, Gao Y, Liaw P K 2021 Prog. Mater. Sci. 118 100777 Google Scholar
[7]	王睿鑫, 唐宇, 李顺, 白书欣 2021 材料导报 35 17001 Google Scholar Wang R X, Tang Y, Li S, Bai S X 2021 Mater. Rep. 35 17001 Google Scholar
[8]	李建国, 黄瑞瑞, 张倩, 李晓雁 2020 力学学报 52 333 Google Scholar Li J G, Huang R R, Zhang Q, Li X Y 2020 Chin. J. Theor. Appl. Mech. 52 333 Google Scholar
[9]	陈海华, 张先锋, 刘闯, 林琨富, 熊玮, 谈梦婷 2021 爆炸与冲击 41 1 Google Scholar Chen H H, Zhang X F, Liu C, Lin K F, Xiong W 2021 Explo. Shock Waves 41 1 Google Scholar
[10]	Schuh C A, Hufnagel T C, Ramamurty U 2007 Acta Mater. 55 4067 Google Scholar
[11]	Jiao Z M, Ma S G, Chu M Y, Yang H J, Wang Z H, Zhang Y, Qiao J W 2016 J. Mater. Eng. Perform. 25 451 Google Scholar
[12]	Kumar N, Ying Q, Nie X, Mishra R S, Tang Z, Liaw P K, Brennan R E, Doherty K J, Cho K C 2015 Mater. Des. 86 598 Google Scholar
[13]	Qiao Y, Chen Y, Cao F H, Wang H Y, Dai L H 2021 Int. J. Impact Eng. 158 104008 Google Scholar
[14]	Jiang Z J, He J Y, Wang H Y, Zhang H S, Lu Z P, Dai L H 2016 Mater. Res. Lett. 4 226 Google Scholar
[15]	Liu X F, Tian Z L, Zhang X F, Chen H H, Liu T W, Chen Y, Wang Y J, Dai L H 2020 Acta Mater. 186 257 Google Scholar
[16]	Chen H, Zhang X, Xiong W, Liu C, Wei H, Wang H, Dai L 2020 Chin. J. Theor. Appl. Mech. 52 1443 Google Scholar
[17]	Zhang Z, Zhang H, Tang Y, Zhu L, Ye Y, Li S, Bai S 2017 Mater. Des. 133 435 Google Scholar
[18]	Zhang T W, Jiao Z M, Wang Z H, Qiao J W 2017 Scr. Mater. 136 15 Google Scholar
[19]	Wen P, Tao G, Spearot D E, Phillpot S R 2022 J. Appl. Phys. 131 051101 Google Scholar
[20]	Zhao L, Zong H, Ding X, Lookman T 2021 Acta Mater. 209 116801 Google Scholar
[21]	Xie Z, Jian W R, Xu S, Beyerlein I J, Zhang X, Wang Z, Yao X 2021 Acta Mater. 221 117380 Google Scholar
[22]	Jian W R, Xie Z, Xu S, Yao X, Beyerlein I J 2022 Scr. Mater. 209 114379 Google Scholar
[23]	Thürmer D, Gunkelmann N 2022 J. Appl. Phys. 131 065902 Google Scholar
[24]	Thürmer D, Zhao S, Deluigi O R, Stan C, Alhafez I A, Urbassek H M, Meyers M A, Bringa E M, Gunkelmann N 2022 J. Alloys Compd. 895 162567 Google Scholar
[25]	Liu B, Jian Z, Guo L, Li X, Wang K, Deng H, Hu W, Xiao S, Yuan D 2022 Int. J. Mech. Sci. 226 107373 Google Scholar
[26]	Singh S K, Parashar A 2022 Comput. Mater. Sci. 209 111402 Google Scholar
[27]	Huang S, Li W, Lu S, Tian F, Shen J, Holmström E, Vitos L 2015 Scr. Mater. 108 44 Google Scholar
[28]	Fu J X, Cao C M, Tong W, Hao Y X, Peng L M 2017 Mater. Sci. Eng. , A 690 418 Google Scholar
[29]	Kawamura M, Asakura M, Okamoto N L, Kishida K, Inui H, George E P 2021 Acta Mater. 203 116454 Google Scholar
[30]	Laplanche G, Gadaud P, Horst O, Otto F, Eggeler G, George E P 2015 J. Alloys Compd. 623 348 Google Scholar
[31]	Laplanche G, Gadaud P, Bärsch C, Demtröder K, Reinhart C, Schreuer J, George E P 2018 J. Alloys Compd. 746 244 Google Scholar
[32]	Haglund A, Koehler M, Catoor D, George E P, Keppens V 2015 Intermetallics 58 62 Google Scholar
[33]	Choi W M, Jo Y H, Sohn S S, Lee S, Lee B J 2018 npj Comput. Mater. 4 1 Google Scholar
[34]	Fang Q, Chen Y, Li J, Jiang C, Liu B, Liu Y, Liaw P K 2019 Int. J. Plast. 114 161 Google Scholar
[35]	Alabd Alhafez I, Ruestes C J, Bringa E M, Urbassek H M 2019 J. Alloys Compd. 803 618 Google Scholar
[36]	Goede A, Preissner R, Frömmel C 1997 J. Comput. Chem. 18 1113 Google Scholar
[37]	Holian B L, Lomdahl P S 1998 Science 280 2085 Google Scholar
[38]	Hahn E N, Germann T C, Ravelo R, Hammerberg J E, Meyers M A 2017 Acta Mater. 126 313 Google Scholar
[39]	Thompson A P, Aktulga H M, Berger R, Bolintineanu D S, Brown W M, Crozier P S, in 't Veld P J, Kohlmeyer A, Moore S G, Nguyen T D, Shan R, Stevens M J, Tranchida J, Trott C, Plimpton S J 2022 Comput. Phys. Commun. 271 108171 Google Scholar
[40]	Larsen P M, Schmidt S, Schiotz J 2016 Modell. Simul. Mater. Sci. Eng. 24 055007 Google Scholar
[41]	Stukowski A 2009 Modell. Simul. Mater. Sci. Eng. 18 15012 Google Scholar
[42]	Luo G, Huang S, Hu J, Zhu Y, Wang J, Yang G, Zhang R, Sun Y, Zhang J, Shen Q 2022 AIP Adv. 12 055123 Google Scholar
[43]	Tian X, Cui J, Ma K, Xiang M 2020 Int. J. Heat Mass Transfer 158 120013 Google Scholar
[44]	Wang Y, Zeng X, Yang X, Xu T 2022 Comput. Mater. Sci. 201 110870 Google Scholar
[45]	Wen P, Demaske B, Spearot D E, Phillpot S R, Tao G 2021 J. Appl. Phys. 129 165103 Google Scholar
[46]	Sharma S M, Turneaure S J, Winey J M, Gupta Y M 2020 Phys. Rev. B 102 020103 Google Scholar

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