Effect of twin boundary on mechanical behavior of Cr26Mn20Fe20Co20Ni14 high-entropy alloy by molecular dynamics simulation

Shen Tian-Zhan; Song Hai-Yang; An Min-Rong

doi:10.7498/aps.70.20210324

Abstract

The high-entropy alloys break through the traditional alloy structure and present unique and superior mechanical properties. However, the potential deformation mechanism of high-entropy alloy, which is regarded as a new member of alloy families in recent years, needs to be further investigated. In this paper, the mechanical properties of the nano-twin Cr₂₆Mn₂₀Fe₂₀Co₂₀Ni₁₄ high-entropy alloy under tensile loading are studied by molecular dynamics simulation, and the effect of twin boundary on the deformation behavior of nano-twin Cr₂₆Mn₂₀Fe₂₀Co₂₀Ni₁₄ high-entropy alloy is studied on an atomic level. The results show that the yield strength of the nano-twin Cr₂₆Mn₂₀Fe₂₀Co₂₀Ni₁₄ high-entropy alloy increases with twin boundary spacing decreasing, presenting a Hell-Petch relationship. However, there is a critical value of the twin boundary spacing, which makes the sensitivity of the yield strength of the high-entropy alloy to the twin boundary spacing change significantly before and after this value. The results also indicate that the deformation mechanism of nano-twin Cr₂₆Mn₂₀Fe₂₀Co₂₀Ni₁₄ high-entropy alloy changes from dislocation slip to amorphous phase transition with the decrease of twin boundary spacing. The research results of this paper have a certain reference value and guidance significance for designing and preparing high-performance high-entropy alloys.

Keywords:

Authors and contacts

College of Materials Science and Engineering, Xi’an Shiyou University, Xi’an 710065, China

Corresponding author: Song Hai-Yang, hysong@xsyu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11572259), the Natural Science Foundation of Shaanxi Province, China (Grant No. 2021JZ-53), the Provincial Superiority Discipline of Materials Science and Engineering of Xi’an Shiyou University, China (Grant No. YS37020203), and the Program for Graduate Innovation and Practical Ability Cultivation of Xi’an Shiyou University, China (Grant No. YCS19211011)

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References

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图 1 (a) nt-HEA的原子分布图; (b) nt-HEA的模型结构图, 其中绿色区域代表FCC结构, 红色区域代表孪晶界(TB); (c) CrMnFeCoNi HEA与Cr₂₆Mn₂₀Fe₂₀Co₂₀Ni₁₄ HEA的SFE曲线图

Figure 1. (a) Atomic distribution of the nt-HEA; (b) model structure of the nt-HEA, in which the green regions represent the FCC structure and the red regions represent the twin boundary (TB); (c) SFE curves of CrMnFeCoNi HEA and Cr₂₆Mn₂₀Fe₂₀Co₂₀Ni₁₄ HEA.

DownLoad: Full-Size Img PowerPoint

图 2 (a)不同孪晶界间距nt-HEA的应力-应变曲线; (b) nt-HEA的屈服强度、屈服应变随孪晶界间距的变化曲线

Figure 2. (a) Stress-Strain curves of the nt-HEA with different twin boundary spacing; (b) curves of the yield stress and yield strain of the nt-HEA with the twin boundary spacing.

DownLoad: Full-Size Img PowerPoint

图 3 不同孪晶界间距的nt-HEA在10%—15%应变间的平均流动应力分布

Figure 3. Average flow stress distribution of the nt-HEA with different twin boundary spacing at 10%–15% strain range.

DownLoad: Full-Size Img PowerPoint

图 4 孪晶界间距为4.96 nm的nt-HEA在应变(a) 6.1%, (b) 6.3%, (c) 10%, (d) 15%下的结构快照图

Figure 4. Structural snapshots of the nt-HEA with the twin boundary spacing of 4.96 nm at the strains of (a) 6.1%, (b) 6.3%, (c) 10%, and (d) 15%.

DownLoad: Full-Size Img PowerPoint

图 5 孪晶界间距为3.72 nm 的nt-HEA在应变(a) 6.2%, (b) 6.4%, (c) 10%, (d) 15%下的结构快照图

Figure 5. Structural snapshots of the nt-HEA with the twin boundary spacing of 3.72 nm at the strains of (a) 6.2%, (b) 6.4%, (c) 10%, and (d) 15%.

DownLoad: Full-Size Img PowerPoint

图 6 孪晶界间距为0.62 nm的nt-HEA在应变(a) 8.0%, (b) 8.4%, (c) 8.5%, (d) 10%, (e) 15%下的结构快照图

Figure 6. Structural snapshots of the nt-HEA with the twin boundary spacing of 0.62 nm at the strains of (a) 8.0%, (b) 8.4%, (c) 8.5%, (d) 10%, and (e) 15%.

DownLoad: Full-Size Img PowerPoint

图 7 孪晶界间距为0.62 nm的nt-HEA的MT相变和DT变形的分析快照图(左侧为CNA分析图, 右侧为DXA分析图), 其中, (a)和(b)的应变为8.6%; (c)和(d)的应变为8.4%; (e)和(f)的应变为12.2%; (g)和(h)的应变为13.5%

Figure 7. Analysis snapshot of MT phase transition and DT deformation of the nt-HEA with the twin boundary spacing of 0.62 nm (CNA analysis diagram on the left and DXA analysis diagram on the right), in which the strains of (a) and (b) are 8.6%; (c) and (d) are 8.4%; (e) and (f) are 12.2%; (g) and (h) are 13.5%.

DownLoad: Full-Size Img PowerPoint

图 8 孪晶界间距为0.62 nm的nt-HEA的MT相变和DT变形的能量路径图

Figure 8. Energy pathways of MT phase transformation and DT deformation in the nt-HEA with the twin boundary spacing of 0.62 nm.

DownLoad: Full-Size Img PowerPoint

图 9 不同孪晶界间距的nt-HEA在变形过程中的位错密度ρ演化曲线

Figure 9. Evolution curves of dislocation density ρ during deformation of the nt-HEA with different twin boundary spacing.

DownLoad: Full-Size Img PowerPoint

map

[1]	Fang Q H, Chen Y, Li J, Jiang C, Liu B, Liu Y, Liaw P K 2019 Int. J. Plast 114 161 Google Scholar
[2]	任县利, 张伟伟, 伍晓勇, 吴璐, 王月霞 2020 69 046102 Google Scholar Ren X L, Zhang W W, Wu X Y, Wu L, Wang Y X 2020 Acta Phys. Sin 69 046102 Google Scholar
[3]	Cantor B, Chang I T H, Knight P, Vincent A J B 2004 Mater. Sci. Eng. A 375 213 Google Scholar
[4]	Lu N, Du K, Lu L, Ye H Q 2015 Nat. Commun 6 7648 Google Scholar
[5]	Lu K, Lu L, Suresh S 2009 Science 324 349 Google Scholar
[6]	李锐, 刘腾, 陈翔, 陈思聪, 符义红, 刘琳 2018 67 190202 Google Scholar Li R, Liu T, Chen X, Chen S C, Fu Y H, Liu L 2018 Acta Phys. Sin 67 190202 Google Scholar
[7]	Li X Y, Wei Y J, Lu L, Lu K, Gao H J 2010 Nature 464 877 Google Scholar
[8]	Huang C, Peng X H, Fu T, Chen X, Xiang H G, Li Q B, Hu N 2017 Mater. Sci. Eng. A 700 609 Google Scholar
[9]	邵宇飞, 孟凡顺, 李久会, 赵星 2019 68 216201 Google Scholar Shao Y F, Meng F S, Li J H, Zhao X 2019 Acta Phys. Sin 68 216201 Google Scholar
[10]	Hsieh K T, Lin Y Y, Lu C H, Yang J R, Liaw P K, Kuo C L 2020 Comput. Mater. Sci 184 109864 Google Scholar
[11]	Tian Y Y, Fang Q H, Li J 2020 Nanotechnology 31 465701 Google Scholar
[12]	Yan S H, Qin Q H, Zhong Z 2020 Nanotechnology 31 385705 Google Scholar
[13]	Gludovatz B, Hohenwarter A, Catoor D, Chang E H, George E P, Ritchie R O 2014 Science 345 1153 Google Scholar
[14]	Gao X Z, Lu Y P, Liu J Z, Wang J,Wang T M, Zhao Y H 2019 Materialia 8 100485 Google Scholar
[15]	Wang Z, Wang C, Zhao Y L, Hsu Y C, Li C L, Kai J J, Liu C T, Hsueh C H 2020 Int. J. Plast 131 102726 Google Scholar
[16]	Hirel P 2015 Comput. Phys. Comm 197 212 Google Scholar
[17]	Xiao J W, Deng C 2020 Phys. Rev. Materials 4 043602 Google Scholar
[18]	Nosé S 1984 J. Chem. Phys. 81 511 Google Scholar
[19]	Choi W M, Jo Y H, Sohn S S, Lee S, Lee B J 2018 NPJ Comput. Mater 4 1 Google Scholar
[20]	Korchuganov A V 2019 J. Phys. Conf. Ser 1147 012013 Google Scholar
[21]	Hou J L, Li Q, Wu C B, Zheng L M 2019 Materials 12 1010 Google Scholar
[22]	Plimpton S 1995 J. Comput. Phys. 117 1 Google Scholar
[23]	Stukowski A 2010 Model. Simul. Mater. Sci. Eng 18 015012 Google Scholar
[24]	Faken D, Jónsson H 1994 Comput. Mater. Sci. 2 279 Google Scholar
[25]	Stukowski A, Bulatov V V, Arsenlis A 2012 Model. Simul. Mater. Sci. Eng 20 085007 Google Scholar
[26]	Xiao J W, Deng C 2020 Mater. Sci. Eng. A 793 139853 Google Scholar
[27]	Zhao S J, Stocks G M, Zhang Y W 2017 Acta. Mater 134 334 Google Scholar
[28]	Wu H A 2004 Comput. Mater. Sci 31 287 Google Scholar
[29]	Guo X, Xia Y Z 2011 Acta. Mater 59 2350 Google Scholar
[30]	孙倩, 杨熊博, 高亚军, 赵健伟 2014 物理化学学报 30 2015 Google Scholar Sun Q, Yang X B, Gao Y J, Zhao J W 2014 Acta Phys. Chim. Sin 30 2015 Google Scholar
[31]	Zhao S, Hahn E N, Kad B, Remington B A, Wehrenberg C E, Bringa E M, Meyers M A 2016 Acta. Mater 103 519 Google Scholar
[32]	Wu W Q, Ni S, Liu Y, Liu B, Song M 2017 Mater. Charact 127 111 Google Scholar
[33]	Zhao S T, Li Z Z, Zhu C Y, Yang W, Zhang Z R, Armstrong D E, Grant P S, Ritchie R O, Meyers M A 2021 Sci. Adv 7 3108 Google Scholar
[34]	Chen Z, Jin Z, Gao H 2007 Phys. Rev. B 75 212104 Google Scholar
[35]	Hao L H, Liu Q, Fang Y Y, Huang M, Li W, Lu Y, Luo J F, Guan P F, Zhang Z, Wang L H, Han X D 2019 Comput. Mater. Sci 169 109087 Google Scholar
[36]	Park H S, Gall K, Zimmerman J A 2005 Phys. Rev. Lett 95 255504 Google Scholar

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Effect of twin boundary on mechanical behavior of Cr₂₆Mn₂₀Fe₂₀Co₂₀Ni₁₄ high-entropy alloy by molecular dynamics simulation