Orientation-Dependent Mechanical Responses and Plastic Deformation Mechanisms of FeMnCoCrNi High-entropy Alloy: A Molecular Dynamics Study

doi:10.1007/s40195-021-01260-y

Abstract

Abstract:

Mechanical properties of high-entropy alloys (HEAs) with the face-centered cubic (fcc) structure strongly depend on their initial grain orientations. However, the orientation-dependent mechanical responses and the underlying plastic flow mechanisms of such alloys are not yet well understood. Here, deformation of the equiatomic FeMnCoCrNi HEA with various initial orientations under uniaxial tensile testing has been studied by using atomistic simulations, showing the results consistent with the recent experiments on fcc HEAs. The quantitative analysis of the activated deformation modes shows that the initiation of stacking faults is the main plastic deformation mechanism for the crystals initially oriented with [001], [111], and [112], and the total dislocation densities in these crystals are higher than that with the [110] and [123] orientations. Stacking faults, twinning, and hcp-martensitic transformation jointly promote the plastic deformation of the [110] orientation, and twinning in this crystal is more significant than that with other orientations. Deformation in the crystal oriented with [123] is dominated by the hcp-martensite transformation. Comparison of the mechanical behaviors in the FeMnCoCrNi alloy and the conventional materials, i.e. Cu and Fe₅₀Ni₅₀, has shown that dislocation slip tends to be activated more readily in the HEA. This is attributed to the larger lattice distortion in the HEA than the low-entropy materials, leading to the lower critical stress for dislocation nucleation and elastic-plastic transition in the former. In addition, the FeMnCoCrNi HEA with the larger lattice distortion leads to an enhanced capacity of storing dislocations. However, for the [001]-oriented HEA in which dislocation slip and stacking fault are the dominant deformation mechanisms, the limited deformation modes activated are insufficient to improve the work hardening ability of the material.

Key words: High-entropy alloy, Molecular dynamics study, Mechanical response, Plastic deformation mechanism

Hai-Feng Zhang, Hai-Le Yan, Feng Fang, Nan Jia. Orientation-Dependent Mechanical Responses and Plastic Deformation Mechanisms of FeMnCoCrNi High-entropy Alloy: A Molecular Dynamics Study[J]. Acta Metallurgica Sinica (English Letters), 2021, 34(11): 1511-1526.

Figures/Tables 12

Table 1 Initial orientations of the different single crystals

Orientation	X	Y	Z
Cube	[100]	[010]	[001]
Rotated-cube	[001]	$[1\overline{1} 0]$	$[110]$
Copper	$[11\overline{2} ]$	$[\overline{1} 10]$	[111]
Brass-R	$[11\overline{1} ]$	$[\overline{1} 10]$	[112]
\	$[1\overline{5} 3]$	$[30\overline{1} ]$	[123]

Fig. 1 Stress-strain curves of the FeMnCoCrNi single crystals with different initial orientations at 300 K and a strain rate of 108/s under uniaxial tension

Fig. 2 Stress-strain curve of the FeMnCoCrNi single crystal with the [001] orientation. The inverse pole figure shows the initial orientation of the crystal. ‘a’-‘h’ are some key points at different deformation stages. a1-h1 are microstructures corresponding to ‘a’-‘h.’ In (a1)-(h1), ● and ● represent fcc and hcp structures, respectively. a2-h2 are dislocation line distributions corresponding to ‘a’-‘h.’ In (a2)-(h2), ? perfect, ? Shockley, ? stair-rod, ? Hirth, ? Frack, and ? other

Fig. 3 Stress-strain curve of the FeMnCoCrNi single crystal with the [110] orientation. The inverse pole figure shows the initial orientation of the crystal. ‘a’-‘h’ are some key points at different deformation stages. a1-h1 are microstructures corresponding to ‘a’-‘h.’ a2-h2 are dislocation line distributions corresponding to ‘a’-‘h’

Fig. 4 Stress-strain curve of the FeMnCoCrNi single crystal with the [111] orientation. The inverse pole figure shows the initial orientation of the crystal. ‘a’-‘f’ are some key points at different deformation stages. a1-f1 are microstructures corresponding to ‘a’-‘f.’ a2-f2 are dislocation line distributions corresponding to ‘a’-‘f’

Fig. 5 Stress-strain curve of the FeMnCoCrNi single crystal with the [112] orientation. The inverse pole figure shows the initial orientation of the crystal. ‘a’-‘g’ are some key points at different deformation stages. a1-g1 are microstructures corresponding to ‘a’-‘g.’ a2-g2 are dislocation line distributions corresponding to ‘a’-‘g’

Fig. 6 Stress-strain curve of the FeMnCoCrNi single crystal with the [123] orientation. The inverse pole figure shows the initial orientation of the crystal. ‘a’-‘g’ are some key points at different deformation stages. a1-g1 are microstructures corresponding to ‘a’-‘g.’ a2-g2 are dislocation line distributions corresponding to ‘a’-‘g’

Fig. 7 Evolution of dislocation density in the FeMnCoCrNi single crystals with different initial orientations

Fig. 8 Volume fraction evolution of stacking faults, twin boundaries and hcp-martensite in the FeMnCoCrNi single crystals with different initial orientations. SF stacking fault; TWB twining boundary; HCP hcp-martensite

Fig. 9 Stress-strain curves of FeMnCoCrNi, Fe50Ni50, and Cu single crystals with different initial orientations

Fig. 10 Atomic structure and corresponding dislocation line distribution in FeMnCoCrNi, Fe50Ni50, and Cu single crystals with different initial orientations at a tensile strain of 0.5

Fig. 11 Volume fraction evolution of stacking faults, twin boundaries, and hcp-martensite in the FeMnCoCrNi, Fe50Ni50, and Cu single crystals with different initial orientations. SF stacking fault; TWB twining boundary; HCP hcp-martensite

References 58

[1]	B. Cantor, I.T.H. Chang, P. Knight, A.J.B. Vincent, Mater. Sci. Eng. A 375-377, 213 (2004)
[2]	J.W. Yeh, S.K. Chen, S.J. Lin, J.Y. Gan, T.S. Chin, T.T. Shun, C.H. Tsau, S.Y. Chang, Adv. Eng. Mater. 6, 299 (2004) DOI URL
[3]	H.Y. Diao, R. Feng, K.A. Dahmen, P.K. Liaw, Curr. Opin. Solid. State. Mater. Sci. 21, 252 (2017) DOI URL
[4]	D.B. Miracle, O.N. Senkov, Acta Mater. 122, 448 (2017) DOI URL
[5]	Z. Pei, Mater. Sci. Eng. A 737, 132 (2018) DOI URL
[6]	B. Gludovatz, A. Hohenwarter, D. Catoor, E.H. Chang, E.P. George, R.O. Ritchie, Science 345, 1153 (2014) DOI PMID
[7]	S.H. Jiang, H. Wang, Y. Wu, X.J. Liu, H.H. Chen, M.J. Yao, B. Gault, D. Ponge, D. Raabe, A. Hirata, M.W. Chen, Y.D. Wang, Z.P. Lu, Nature 544, 460 (2017) DOI URL
[8]	Z.M. Li, K.G. Pradeep, Y. Deng, D. Raabe, C.C. Tasan, Nature 534, 227 (2016) DOI URL
[9]	Z. Lei, X. Liu, Y. Wu, H. Wang, S. Jiang, S. Wang, X. Hui, Y. Wu, B. Gault, P. Kontis, D. Raabe, L. Gu, Q. Zhang, H. Chen, H. Wang, J. Liu, K. An, Q. Zeng, T.G. Nieh, Z. Lu, Nature 563, 546 (2018) DOI URL
[10]	Q. Ding, Y. Zhang, X. Chen, X. Fu, D. Chen, S. Chen, L. Gu, F. Wei, H. Bei, Y. Gao, M. Wen, J. Li, Z. Zhang, T. Zhu, R.O. Ritchie, Q. Yu, Nature 574, 223 (2019) DOI URL
[11]	R. Zhang, S. Zhao, J. Ding, Y. Chong, T. Jia, C. Ophus, M. Asta, R.O. Ritchie, A.M. Minor, Nature 581, 283 (2020) DOI URL
[12]	J.W. Yeh, J. Occup. Med. 65, 1759 (2013)
[13]	W.R. Zhang, P.K. Liaw, Y. Zhang, Sci. China Mater. 61, 2 (2018) DOI URL
[14]	F. Tian, L.K. Varga, L. Vitos, Intermetallics 83, 9 (2017) DOI URL
[15]	H. Ge, F. Tian, JOM 71, 4225 (2019) DOI URL
[16]	S.S. Sohn, A.K. Silva, Y. Ikeda, F. Kormann, W. Lu, W.S. Choi, B. Gault, D. Ponge, J. Neugebauer, D. Raabe, Adv. Mater. 31, 1807142 (2019) DOI URL
[17]	B. Yin, S. Yoshida, N. Tsuji, W.A. Curtin, Nat. Commun. 11, 2507 (2020) DOI URL
[18]	F.H. Cao, Y.J. Wang, L.H. Dai, Acta Mater 194, 283 (2020) DOI URL
[19]	H. Chang, T.W. Zhang, S.G. Ma, D. Zhao, R.L. Xiong, T. Wang, Z.Q. Li, Z.H. Wang, Mater. Des. 197, 109202 (2021) DOI URL
[20]	P. Sathiyamoorthi, J. Moon, J.W. Bae, P. Asghari-Rad, H.S. Kim, Scr. Mater. 163, 152 (2019) DOI URL
[21]	W. Fang, H. Yu, R. Chang, X. Zhang, P. Ji, B. Liu, J. Li, X. Qu, Y. Liu, F. Yin, Mater. Chem. Phys. 238, 121897 (2019) DOI URL
[22]	Z. Li, D. Raabe, Mater. Chem. Phys. 210, 29 (2018) DOI URL
[23]	Y. Bu, Z. Li, J. Liu, H. Wang, D. Raabe, W. Yang, Phys. Rev. Lett. 122, 075502 (2019) DOI URL
[24]	M. Černý, J. Pokluda, Phys. Rev. B 82, 174106 (2010) DOI URL
[25]	W. Lu, C.H. Liebscher, G. Dehm, D. Raabe, Z. Li, Adv. Mater. 30, 1804727 (2018) DOI URL
[26]	L. Li, Z. Li, A.K. Silva, Z. Peng, H. Zhao, B. Gault, D. Raabe, Acta Mater. 178, 1 (2019) DOI URL
[27]	W.M. Choi, Y.H. Jo, S.S. Sohn, S. Lee, B.J. Lee, N.P.J. Comput, Mater. 4, 1 (2018) DOI URL
[28]	D. Ma, B. Grabowski, F. Körmann, J. Neugebauer, D. Raabe, Acta Mater. 100, 90 (2015) DOI URL
[29]	H.F. Zhang, H.L. Yan, H. Yu, Z.W. Ji, Q.M. Hu, N. Jia, J. Mater. Sci. Technol. 48, 146 (2020) DOI
[30]	D. Wei, X. Li, J. Jiang, W. Heng, Y. Koizumi, W.M. Choi, B.J. Lee, H.S. Kim, H. Kato, A. Chiba, Scr. Mater. 165, 39 (2019) DOI URL
[31]	S. Huang, W. Li, S. Lu, F. Tian, J. Shen, E. Holmström, L. Vitos, Scr. Mater. 108, 44 (2015) DOI URL
[32]	S. Huang, H. Huang, W. Li, D. Kim, S. Lu, X. Li, E. Holmstrom, S.K. Kwon, L. Vitos, Nat. Commun. 9, 2381 (2018) DOI PMID
[33]	A.J. Zaddach, C. Niu, C.C. Koch, D.L. Irving, JOM 65, 1780 (2013) DOI URL
[34]	W. Abuzaid, H. Sehitoglu, Mater. Charact. 129, 288 (2017) DOI URL
[35]	L. Patriarca, A. Ojha, H. Sehitoglu, Y.I. Chumlyakov, Scr. Mater. 112, 54 (2016) DOI URL
[36]	B. Uzer, S. Picak, J. Liu, T. Jozaghi, D. Canadinc, I. Karaman, Y.I. Chumlyakov, I. Kireeva, Mater. Res. Lett. 6, 442 (2018) DOI URL
[37]	S. Picak, J. Liu, C. Hayrettin, W. Nasim, D. Canadinc, K. Xie, Y.I. Chumlyakov, I.V. Kireeva, I. Karaman, Acta Mater. 181, 555 (2019) DOI
[38]	Q.J. Li, H. Sheng, E. Ma, Nat. Commun. 10, 3563 (2019) DOI URL
[39]	J. Li, Q. Fang, B. Liu, Y. Liu, Acta Mater. 147, 35 (2018) DOI URL
[40]	G. Cheng, S. Yin, T.-H. Chang, G. Richter, H. Gao, Y. Zhu, Phys. Rev. Lett. 119, 256101 (2017) DOI URL
[41]	Q. Fang, Y. Chen, J. Li, C. Jiang, B. Liu, Y. Liu, P.K. Liaw, Int. J. Plast. 114, 161 (2019) DOI URL
[42]	S. Plimpton, J. Comput. Phys. 117, 1 (1995)
[43]	A. Stukowski, Modell. Simul. Mater. Sci. Eng. 18, 015012 (2010) DOI URL
[44]	H. Tsuzuki, P.S. Branicio, J.P. Rino, Comput. Phys. Comm. 177, 518 (2007) DOI URL
[45]	A. Stukowski, K. Albe, Modell. Simul. Mater. Sci. Eng. 18, 085001 (2010) DOI URL
[46]	G.D. Sathiaraj, C.W. Tsai, J.W. Yeh, M. Jahazi, P.P. Bhattacharjee, J. Alloy. Compd. 688, 752 (2016)
[47]	M.F. Campos, S.A. Loureiro, D. Rodrigues, M.C. A. da Silva, N.B. de Lima, MSF 591-593, 3 (2008) DOI URL
[48]	W. Li, S. Lu, Q.M. Hu, S.K. Kwon, B. Johansson, L. Votos, J. Phys.: Condens. Matter. 26, 265005 (2014) DOI URL
[49]	A. Refaat Ali, S.A. Mahmoud, Z.M. Farid, K. Atef, Phys. Stat. Sol. A 165, 377 (1998) DOI URL
[50]	X.B. Li, G.M. Jiang, J.P. Di, Y. Yang, C.L. Wang, Mater. Sci. Eng. A 772, 138811 (2020) DOI URL
[51]	Y.M. Kim, B.J. Lee, Mater. Sci. Eng. A 733, 449 (2007)
[52]	Y.H. Zhang, Y. Zhuang, A. Hu, J.J. Kai, C.T. Liu, Scr. Mater. 130, 96 (2017) DOI URL
[53]	H. Zhang, X. Sun, S. Lu, Z. Dong, X. Ding, Y. Wang, L. Vitos, Acta Mater. 155, 12 (2018) DOI URL
[54]	M.A. Tschopp, D.L. McDowell, J. Mech. Phys. Solids 56, 1806 (2008) DOI URL
[55]	I. Salehinia, D.F. Bahr, Int. J. Plast. 52, 133 (2014) DOI URL
[56]	Z.J. Wang, Q.J. Li, Y. Li, L.C. Huang, L. Lu, M. Dao, J. Li, S. Suresh, Z.W. Shan, Nat. Commun. 8, 1108 (2017) DOI URL
[57]	Y. Zhang, Y.J. Zhou, J.P. Lin, G.L. Chen, P.K. Liaw, Adv. Eng. Mater. 10, 534 (2008) DOI URL
[58]	Y.T. Zhu, X.Z. Liao, X.L. Wu, Prog. Mater. Sci. 57, 1 (2012) DOI URL