Molecular Dynamics Study of Tension Process of Ni-Based Superalloy

doi:10.1007/s40195-020-01004-4

Abstract

Abstract:

To understand the atomistic mechanisms of tension failure of Ni-based superalloy, in this study, the classical molecular dynamics (MD) simulations were used to study the uniaxial tension processes of both the Ni/Ni₃Al interface systems and the pure Ni and Ni₃Al systems. To examine the effects of interatomic potentials, we adopted embedded atom method (EAM) and reactive force field (ReaxFF) in the MD simulations. The results of EAM simulations showed that the amorphous structures and voids formed near the interface, facilitating further crack propagation within Ni matrix. The EAM potentials also predicted that dislocations were generated and annihilated alternatively, leading to the oscillation of yielding stress during the tension process. The ReaxFF simulations predicted more amorphous formation and larger tensile strength. The atomistic understanding of the defect initiation and propagation during tension process may help to develop the strengthening strategy for controlling the defect evolution under loading.

Key words: Ni-based superalloy, Molecular dynamics, Embedded atom method (EAM), Reactive force field (ReaxFF), Uniaxial tension

Hui Li, Wan Du, Yi Liu. Molecular Dynamics Study of Tension Process of Ni-Based Superalloy[J]. Acta Metallurgica Sinica (English Letters), 2020, 33(5): 741-750.

Figures/Tables 9

Fig. 1 Atomic structure model of the Ni/Ni3Al coherent interface with an edge dislocation in matrix (γ phase). There are 3911 Ni atoms (gray) in γ phase, 32 Ni atoms (blue) and 27 Al atoms (pink) in γ′ phase (red square)

Table 1 Formation energy of vacancy, surface (100), stacking fault as well as cohesive energy and lattice constant of pure Ni calculated by DFT-GGA, EAM and ReaxFF, compared with the experiments

Table 2 Tensile strength and elongation percentage of pure Ni at 300 K calculated by the EAM and the ReaxFF compared with the experiments

Fig. 2 Stress-strain curves of pure Ni at various tensile rates 0.01, 0.003, 0.0003 and 0.00003/ps: a EAM, b ReaxFF

Fig. 3 Stress-strain curves of tension simulations using EAM and ReaxFF at various temperatures 50 K, 300 K, 1000 K, 1350 K and 2000 K for the four model systems: a and b pure Ni; c and d pure Ni3Al; e and f Ni/Ni3Al interface; g and h Ni/Ni3Al interface with a matrix dislocation

Fig. 4 Stress-strain curves of tension simulations using the EAM and the ReaxFF at various temperatures (50 K, 300 K, 1000 K, 1350 K and 2000 K) for the Ni/Ni3Al models with two different γ′ phase sizes: a and b 1 × 1 × 1 γ′ phase, c and d 3 × 3 × 3 γ′ phase

Fig. 5 Snapshots of the microstructures of Ni/Ni3Al interface at the typical stages of the MD tension simulations at 1000 K using the EAM potential. aε = 0.119 [point 1 in Fig. 3e]; bε = 0.153 (point 2); cε = 0.220 (point 3); dε = 0.254 (point 4); eε = 0.543 (point 5); f color codes of various dislocation types (Fig. S1 of SM)

Fig. 6 Snapshots of the microstructures of Ni/Ni3Al interface at the typical stages of the MD tension simulations at 1000 K using the ReaxFF potential. aε = 0.045 (point 1 in Fig. 3f); bε = 0.321 (point 2); cε = 0.501 (point 3); dε = 1.470 (point 4)

Fig. 7 Snapshot of microstructures of Ni/Ni3Al interface with an edge dislocation under tensions along the [100], [010] and [001] directions using the EAM and the ReaxFF at 1000 K. a [100] EAM; b [100] ReaxFF; c [010] EAM; d [010] ReaxFF; e [001] EAM; f [001] ReaxFF

References 47

[1]	R.C. Reed , The Superalloys: Fundamentals and Applications (Cambridge University Press, Cambridge, 2008)
[2]	W. Betteridge, S.W.K. Shaw , Mater. Sci. Technol. 3, 682 (1987)
[3]	C.T. Sims, N.S. Stoloff, W.C. Hagel . Superalloys II (Wiley, New York, 1987)
[4]	K.A. Green, T.M. Pollock, H. Harada , in Proceedings of the Tenth International Symposium on the Superalloys (TMS, Warrendale, 2004), pp. 381-390
[5]	Madeleine. Durand-Charre , Microstruct. Superalloys (2017). https://doi.org/10.1201/9780203736388
[6]	H. Harada, H. Murakami , Springer Series in Materials Science(Springer, Berlin, 1999), p. 39
[7]	J.X. Zhang, T. Murakumo, Y. Koizumi, T. Kobayashi, H. Harada, S. Masaki, J. R. Metall. Mater. Trans. A. 33, 3741 (2002)
[8]	J. Yu, Q. Zhang, R. Liu, Z. Yue, M. Tang, X. Li , RSC Adv. 4, 32749 (2014)
[9]	R.C. Reed, D.C. Cox, C.M.F. Rae , Mater. Sci. Technol. A 23, 893 (2007)
[10]	Y.G. Zhang, Y.F. Han, G.L. Chen, J.T. Guo, X.J. Wan, D. Feng , Structural Intermetallics (National Defense Industry Press, Beijing, 2001), p. 120
[11]	J.D. Nystrom, T.M. Pollock, W.H. Murphy, A. Garg , Metall. Mater. Trans. A 28, 2443 (1997)
[12]	P.J. Warren, A. Cerezo, G.D.W. Smith , Mater. Sci. Eng. A 250, 88 (1998)
[13]	K.E. Yoon, D. Isheim, R.D. Noebe, D.N. Seidman , Interface Sci. 9, 249 (2001)
[14]	J. Rüsing, N. Wanderka, U. Czubayko, V. Naundorf, D. Mukherji, J. Rösler , Scr. Mater. 46, 235 (2002)
[15]	A. Mottura, R.T. Wu, M.W. Finnis, R.C. Reed , Acta Mater. 56, 2669 (2008)
[16]	A. Mottura, N. Warnken, M.K. Miller, M.W. Finnis, R.C. Reed , Acta Mater. 58, 931 (2010)
[17]	J.X. Zhang, T. Murakumo, Y. Koizumi, T. Kobayashi, H. Harada , Acta Mater. 51, 5073 (2003)
[18]	J.X. Zhang, H. Harada, Y. Koizumi, J. Mater. Res. 21, 647 (2006)
[19]	J.X. Zhang, H. Harada, Y. Ro, Y. Koizumi, T. Kobayashi , Acta Mater. 56, 2975 (2008)
[20]	B. Reppich , Acta Metall. 30, 87 (1982)
[21]	B. Reppich, P. Schepp, G. Wehner , Acta Metall. 30, 95 (1982)
[22]	E. Nembach, K. Suzuki, M. Ichihara, S. Takeuchi , Philos. Mag. A 51, 607 (1985)
[23]	E. Nembach , Particle Strengthening of Metals and Alloys(Wiley, New York, 1996), pp. 22-27
[24]	J.K. Kim, H.J. Park, D.N. Shim , Acta Metall. Sin. (Engl. Lett.) 29, 1 (2016)
[25]	W.P. Wu, Y.F. Guo, Y.S. Wang , Philos. Mag. 91, 357 (2011)
[26]	Y.L. Li, W.P. Wu, Z.G. Ruan , Acta Metall. Sin. (Engl. Lett.) 29, 689 (2016)
[27]	N.L. Li, W.P. Wu, K. Nie ., Phys. Lett. A 382, 1361 (2018)
[28]	K. Yashiro, M. Naito, Y. Tomita , Int. J. Mech. Sci. 44, 1845 (2002)
[29]	A. Prakash, J. Guénolé, J. Wang , Acta Mater. 92, 33 (2015)
[30]	P. Zhao, C. Shen, S.R. Niezgoda , Int. J. Plast. 109, 153 (2018)
[31]	S.Y. Ma, J.X. Zhang , Mol. Simul. 42, 102 (2016)
[32]	S.A. Sajjadi, S. Nategh, M. Isac, S.M. Zebarjad , J. Mater. Process. Technol. 155, 1900 (2004)
[33]	P. Zhang, Y. Yuan, S.C. Shen, B. Li, R.H. Zhu, G.X. Yang, X.L. Song, J. Alloys Compd. 694, 502 (2017)
[34]	G.P. Purja Pun, Y. Mishin , Philos. Mag. 89, 3245 (2009)
[35]	K.S. Yun, H. Kwak, C. Zou, J. Phys. Chem. A. 116, 12163 (2012)
[36]	W.X. Song, S.J. Zhao , Chin. J. Energ. Mater. 20, 571 (2012)
[37]	C. Zou, Y.K. Shin, A.C.T. Van Duin, H. Fang, Z.K. Liu , Acta Mater. 83, 102 (2015)
[38]	H. Kwak, Y.K. Shin, A.C.T. Van Duin, A.V. Vasenkov , J. Phys. Condens. Matter 24, 485006 (2012)
[39]	S. Plimpton , Comput. Phys. 117, 1-19 (1995)
[40]	A. Stukowski , Model. Simul. Mater. Sci. Eng. 18, 015012 (2009)
[41]	E.H. Megchiche, S. Pérusin, J.C. Barthelat, C. Mijoule , Phys. Rev. B 74, 064111 (2006)
[42]	P.S. Maiya, J.M. Blakely, J. Appl. Phys. 38, 698 (1967)
[43]	U.R. Kattner, T.B. Massalski , Binary alloy phase diagrams (ASM International, Materials Park, 1990), p. 147
[44]	H.J. Peng, Y.Q. Xie, Y.Z. Nie , Mater. Rep. 21, 131 (2007)
[45]	T.R. Lee, C.P. Chang, P.W. Kao , Mater. Sci. Eng. A 408, 131 (2005)
[46]	L. Ma, S. Xiao, H. Deng, W. Hu , Phys. Status Solidi B 253, 726 (2016)
[47]	H.T. Li, Y.C. Liang, W.L. Zhong, X.Z. Qin, J.T. Guo, L.Z. Zhou, W.L. Ren , Acta Metall. Sin. (Engl. Lett.) 30, 280 (2017)