FCC-to-HCP Phase Transformation in CoCrNix Medium-Entropy Alloys

doi:10.1007/s40195-020-01080-6

Abstract

Abstract:

A hybrid first-principles/Monte Carlo simulation is combined with experiments to study the structure and elastic properties of CoCrNi_x (x = 1-0.5) alloys. The experimental X-ray diffraction patterns show that the structures have changed from the single-phase face-centered cubic (FCC) structure at x = 1-0.8 to the coexistence of FCC and the hexagonal close-packed structures at x = 0.7-0.5, which is further confirmed by calculations on mixing energies. The elastic moduli by calculation are basically in agreement with experiments. Room-temperature tension shows that the six alloys have a certain plasticity, the strength and plasticity of the alloys have a linear decrease with the decrease in Ni contents, and the plasticity of the alloys drops from 84 to 23%. Furthermore, first-principles density function theory calculations were employed to reveal the electronic and magnetic structures of alloys. The electron density of states for all alloys is asymmetrical, which illustrates that the alloys are ferromagnetism. It is found that Cr atoms can suppress the ferromagnetism of alloys, since Cr atoms have both positive and negative magnetic moments in all alloys.

Key words: Hexagonal close-packed (HCP) structure, Medium-entropy alloys, Magnetic, Mechanical properties, Phase transformation, High-entropy alloys

Jia-Qi Zhao, Hua Tian, Zhong Wang, Xue-Jiao Wang, Jun-Wei Qiao. FCC-to-HCP Phase Transformation in CoCrNi_x Medium-Entropy Alloys[J]. Acta Metallurgica Sinica (English Letters), 2020, 33(8): 1151-1158.

Figures/Tables 9

References 39

[1]	T.K. Chen, T. Shun, J.W. Yeh, M.S. Wong, Surf. Coat. Technol. 188-189,193(2004)
[2]	C.Y. Hsu, J.W. Yeh, P.H. Lee, T.T. Shun, Metall. Mater. Trans. A 35, 1465 (2004)
[3]	P.K. Huang, J.W. Yeh, T. Shun, S.K. Chen, Adv. Eng. Mater. 6, 74 (2004)
[4]	J.W. Yeh, S.K. Chen, S.J. Lin, J.Y. Gan, T.S. Chin, T. Shun, C.H. Tsau, S.Y. Chang, Adv. Eng. Mater. 6, 299 (2004)
[5]	J.W. Yeh, S.J. Lin, T.S. Chin, J.Y. Gan, P.H. Lee, T.T. Shun, C.H. Tsau, S.Y. Chou, Metall. Mater. Trans. A 35, 2533 (2004)
[6]	L. Zhang, G. Ma, L. Fu, J. Tian, Adv. Mater. Res. 631-632, 227 (2013)
[7]	Y. Zhang, T.T. Zuo, Z. Tang, K. Dahmen, P. Liaw, Z.P. Lu, Prog. Mater. Sci. 61, 1 (2013)
[8]	M.C. Gao, J.W. Yeh, P.K. Liaw, Y. Zhang, High-Entropy Alloys: Fundamentals and Applications (Springer, Cham, Switzerland, 2016)
[9]	Y.J. Zhao, J.W. Qiao, S.G. Ma, M.C. Gao, H.J. Yang, M.W. Chen, Y. Zhang, Mater. Des. 96, 10 (2016) DOI URL
[10]	J.W. Qiao, M.L. Bao, Y.J. Zhao, H.J. Yang, Y.C. Wu, Y. Zhang, J.A. Hawk, M.C. Gao, J. Appl. Phys. 124, 195101 (2018) DOI URL
[11]	Z. Li, K.G. Pradeep, Y. Deng, D. Raabe, C.C. Tasan, Nature 534, 227 (2016) DOI URL PMID
[12]	P.F. Yu, L.J. Zhang, H. Cheng, H. Zhang, M.Z. Ma, Y.C. Li, G. Li, P.K. Liaw, R.P. Liu, Intermetallics 70, 82 (2016) DOI URL
[13]	L.J. Santodonato, Y. Zhang, M. Feygenson, C.M. Parish, M.C. Gao, R.J. Weber, J.C. Neuefeind, Z. Tang, P.K. Liaw, Nat. Commun. 6, 5964 (2015) URL PMID
[14]	Y. Lu, X. Gao, L. Jiang, Z. Chen, T. Wang, J. Jie, H. Kang, Y. Zhang, S. Guo, H. Ruan, Y. Zhao, Z. Cao, T. Li, Acta Mater. 124, 143 (2017) DOI URL
[15]	X.Q. Wang, W.G. Chen, Z.L. Zhu, Y. Jia, Acta. Metall. Sin. (Engl. Lett.) 28, 793 (2015) DOI URL
[16]	S. Li, B. Liu, J. Liu, Acta Metall Sin (Engl. Lett.) 27, 1057 (2014) DOI URL
[17]	A.R. Oganov, J. Chen, C. Gatti, Y. Ma, Y. Ma, C.W. Glass, Z. Liu, T. Yu, O.O. Kurakevych, V.L. Solozhenko, Nature 460, 292 (2009) DOI URL PMID
[18]	B.L. Gyorffy, Phys. Rev. B 5, 2382 (1972) DOI URL
[19]	S. Praveen, J.W. Bae, P. Asghari-Rad, J.M. Park, H.S. Kim, Mater. Sci. Eng. A 735, 394 (2018) DOI URL
[20]	S. Praveen, J.W. Bae, P. Asghari-Rad, J.M. Park, H.S. Kim, Mater. Sci. Eng. A 734, 338 (2018) DOI URL
[21]	S. Yoshida, T. Bhattacharjee, Y. Bai, N. Tsuji, Scr. Mater. 134, 33 (2017) DOI URL
[22]	J. Miao, C.E. Slone, T.M. Smith, C. Niu, H. Bei, M. Ghazisaeidi, G.M. Pharr, M.J. Mills, Acta Mater. 132, 35 (2017) DOI URL
[23]	A. van de Walle, G. Ceder, Rev. Mod. Phys. 74, 11 (2001) DOI URL
[24]	D. Ma, B. Grabowski, F. Körmann, J. Neugebauer, D. Raabe, Acta Mater. 100, 90 (2015) DOI URL
[25]	S. Zhao, G.M. Stocks, Y. Zhang, Acta Mater. 134, 334 (2017) DOI URL
[26]	C. Niu, C.R. LaRosa, J. Miao, M.J. Mills, M. Ghazisaeidi, Nat. Commun. 9, 1363 (2018) URL PMID
[27]	Z. Dong, S. Schonecker, W. Li, D. Chen, L. Vitos, Sci. Rep. 8, 12211 (2018) DOI URL PMID
[28]	S. Mu, G.D. Samolyuk, S. Wimmer, M.C. Troparevsky, S.N. Khan, S. Mankovsky, H. Ebert, G.M. Stocks, NPJ Comput. Mater. 5, 1 (2019) DOI URL
[29]	K. Jin, S. Mu, K. An, W.D. Porter, G.D. Samolyuk, G.M. Stocks, H. Bei, Mater. Des. 117, 185 (2017) DOI URL
[30]	S.M. Zheng, W.Q. Feng, S.Q. Wang, Comput. Mater. Sci. 142, 332-337 (2018) DOI URL
[31]	G. Kresse, J. Hafner, Phys. Rev. B: Condens. Matter 47, 558 (1993)
[32]	G. Kresse, J. Furthmüller, Phys. Rev. B 54, 16 (1996)
[33]	S. Backes, Phys. Rev. B 50, 40 (1994)
[34]	J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, K. Burke, Phys. Rev. Lett. 100, 136406 (2008) DOI URL PMID
[35]	I. Moravcik, L. Gouvea, J. Cupera, I. Dlouhy, J. Alloys Compd. 748, 979 (2018) DOI URL
[36]	G. Grimvall, Thermophysical Properties of Materials (North-Holland, Amsterdam, 1986) DOI URL PMID
[37]	G. Alers, J. Neighbours, J. Appl. Phys. 28, 1514 (1957)
[38]	I. Moravcik, J. Cizek, Z. Kovacova, J. Nejezchlebova, M. Kitzmantel, E. Neubauer, I. Kubena, V. Hornik, I. Dlouhy, Mater. Sci. Eng. A 701, 370 (2017) DOI URL
[39]	T. Zuo, M.C. Gao, L. Ouyang, X. Yang, Y. Cheng, R. Feng, S. Chen, P.K. Liaw, J.A. Hawk, Y. Zhang, Acta Mater. 130, 10 (2017) DOI URL

	BCC	HCP	FCC
CoCrNi	1.112	- 0.418	- 0.435
CoCrNi_0.9	1.180	- 0.367	- 0.379
CoCrNi_0.8	1.227	- 0.308	- 0.315
CoCrNi_0.7	1.314	- 0.264	- 0.269
CoCrNi_0.6	1.357	- 0.217	- 0.221
CoCrNi_0.5	1.390	- 0.168	- 0.171

	BCC	HCP	FCC
CoCrNi	1.112	- 0.418	- 0.435
CoCrNi_0.9	1.180	- 0.367	- 0.379
CoCrNi_0.8	1.227	- 0.308	- 0.315
CoCrNi_0.7	1.314	- 0.264	- 0.269
CoCrNi_0.6	1.357	- 0.217	- 0.221
CoCrNi_0.5	1.390	- 0.168	- 0.171

	c₁₁	c₁₂	c₄₄	c'	B	G	E	ν	B/G
CoCrNi	291.144	168.035	145.812	61.555	209.071	103.166	265.780	0.288	2.027
CoCrNi^exp					203.127	98.605	239.374	0.307	2.060
CoCrNi_0.9	289.615	168.564	149.345	60.526	208.914	103.962	267.511	0.287	2.010
CoCrNi_0.9^exp					201.364	101.167	246.811	0.303	1.990
CoCrNi_0.8	275.136	175.459	148.155	49.839	208.685	105.820	271.559	0.283	1.972
CoCrNi_0.8^exp					200.278	102.972	261.493	0.282	1.945
CoCrNi_0.7	292.022	168.380	146.139	61.821	209.594	108.829	278.316	0.279	1.926
CoCrNi_0.7^exp					208.742	109.634	278.645	0.274	1.904
CoCrNi_0.6	304.563	165.484	151.275	69.540	211.844	110.74	282.922	0.277	1.913
CoCrNi_0.6^exp					214.751	114.837	282.379	0.268	1.870
CoCrNi_0.5	315.125	137.512	154.855	73.807	216.716	115.015	293.179	0.275	1.884
CoCrNi_0.5^exp					219.331	123.444	305.014	0.263	1.777

	c₁₁	c₁₂	c₄₄	c'	B	G	E	ν	B/G
CoCrNi	291.144	168.035	145.812	61.555	209.071	103.166	265.780	0.288	2.027
CoCrNi^exp					203.127	98.605	239.374	0.307	2.060
CoCrNi_0.9	289.615	168.564	149.345	60.526	208.914	103.962	267.511	0.287	2.010
CoCrNi_0.9^exp					201.364	101.167	246.811	0.303	1.990
CoCrNi_0.8	275.136	175.459	148.155	49.839	208.685	105.820	271.559	0.283	1.972
CoCrNi_0.8^exp					200.278	102.972	261.493	0.282	1.945
CoCrNi_0.7	292.022	168.380	146.139	61.821	209.594	108.829	278.316	0.279	1.926
CoCrNi_0.7^exp					208.742	109.634	278.645	0.274	1.904
CoCrNi_0.6	304.563	165.484	151.275	69.540	211.844	110.74	282.922	0.277	1.913
CoCrNi_0.6^exp					214.751	114.837	282.379	0.268	1.870
CoCrNi_0.5	315.125	137.512	154.855	73.807	216.716	115.015	293.179	0.275	1.884
CoCrNi_0.5^exp					219.331	123.444	305.014	0.263	1.777