Composition-Dependent of 6 M Martensite Structure and Magnetism in Cu-Alloyed Ni-Mn-In-Co by First-Principles Calculations

doi:10.1007/s40195-021-01291-5

Abstract

Abstract:

The composition dependence of the crystal structure and magnetism of the 6 M martensite for the Cu-doped Ni_43.75Mn_37.5In_12.5Co_6.25 alloy at different site occupations (Cu substitution for Ni, Mn, In, and Co, respectively) is investigated in detail with the first-principles calculations. Results show that the austenite (A) phase exhibits a ferromagnetic (FM) state in all occupation manners, the 6 M martensite possesses an FM state except for the case of Cu substitution at the normal Mn (Mn1) site, and the non-modulated (NM) martensite displays a ferrimagnetic (FIM) state apart from the Cu substitution at the Ni, Mn1, or In sites. The Cu atom destabilizes the A, 6 M, and NM phases regardless of the occupation manner. The one-step martensitic transformation from the A to NM phase occurs in the case of Cu substituting for Mn1, excess Mn (Mn2), or Co; for Cu substituting Ni, a martensitic transformation including 6 M martensite happens, i.e., A → 6 M → NM; however, the martensitic transformation disappears when Cu replaces In site. From the equilibrium lattice constants, it can be speculated that the substitution of Cu for Ni can effectively reduce the thermal hysteresis (∆T_Hys). The magnetic properties are found to be greatly reduced by the substitution of the non-magnetic element Cu for the ferromagnetic Mn atom, whereas the effect is fewer in the remaining cases. It is predicted that the alloy has more favorable properties when Cu replaces Ni. The present results can lay a theoretical foundation for further development of multielement magnetic shape memory alloys.

Key words: First-principles calculations, Ni-Mn-In-Co-Cu, 6 M martensite, Phase stability, Magnetic property

Xinzeng Liang, Jing Bai, Jianglong Gu, Ziqi Guan, Haile Yan, Yudong Zhang, Claude Esling, Xiang Zhao, Liang Zuo. Composition-Dependent of 6 M Martensite Structure and Magnetism in Cu-Alloyed Ni-Mn-In-Co by First-Principles Calculations[J]. Acta Metallurgica Sinica (English Letters), 2022, 35(6): 1034-1042.

Figures/Tables 9

Table 1 Relationship between this work and the standard notation

Cu atom at different sites	Notation type
Cu atom at different sites	This work	Standard notation (at.%)
Cu_Ni	Ni₂₀Mn₁₈In₆Co₃Cu	((Ni_41.67Co_6.25)Cu_2.08)Mn_37.5In_12.5
Cu_Mn1	Ni₂₁Mn₁₇In₆Co₃Cu	(Ni_43.75Co_6.25)(Mn_35.42Cu_2.08)In_12.5
Cu_Mn2	Ni₂₁Mn₁₇In₆Co₃Cu	(Ni_43.75Co_6.25)(Mn_35.42Cu_2.08)In_12.5
Cu_In	Ni₂₁Mn₁₈In₅Co₃Cu	(Ni_43.75Co_6.25)Mn_37.5(In_10.42Cu_2.08)
Cu_Co	Ni₂₁Mn₁₈In₆Co₂Cu	(Ni_43.75(Co_4.17Cu_2.08))Mn_37.5In_12.5

Fig. 1 Crystal structures of a A, b NM martensite, c 6 M martensite, d ground-state total energy of each phase in ferromagnetic state and ferrimagnetic state with different Cu occupation manners

Fig. 2 Schematic diagram of the Cu substitution in the A phase

Fig. 3 Formation energies of A, 6 M, and NM phases for Cu substituted at different sites in Ni21Mn18In6Co3 alloy. Formation energies of the three phases of Ni21Mn18In6Co3 alloy from Ref. [12] are also represented as a reference

Fig. 4 Energy difference ΔE(FA-6 M), ΔE(FA-NM), and ΔE(6 M-NM) for Cu substituted at different sites in Ni21Mn18In6Co3 alloy. Energy difference between the phases of Ni21Mn18In6Co3 alloy from Ref. [12] is also represented as a reference

Table 2 Optimized equilibrium lattice constants of A, 6 M, and NM phases for Cu substituted at different sites in Ni21Mn18In6Co3 alloy. Black italics mean FIM ground states, while the others mean FM ground states

Occupation manners	Phase	a (Å)	b (Å)	c (Å)	β (Å)	c/a	V₀ (Å³)
Cu_Ni	A	5.943	5.943	5.943	90	-	52.48
	6 M	4.173	5.442	12.475	91.77	-	52.48
	NM	4.213	4.213	5.905	90	1.402	52.41
Cu_Mn1	A	5.925	5.925	5.925	90	-	52.01
	6 M	4.357	5.452	13.015	97.58	-	51.08
	NM	4.213	4.213	5.863	90	1.392	52.07
Cu_Mn2	A	5.928	5.928	5.928	90	-	52.09
	6 M	4.211	5.887	12.601	90.39	-	52.06
	NM	3.808	3.808	7.015	90	1.842	50.95
Cu_In	A	5.909	5.909	5.909	90	-	51.60
	6 M	4.191	5.869	12.561	90.03	-	51.50
	NM	4.192	4.192	5.869	90	1.40	51.54
Cu_Co	A	5.943	5.943	5.943	90	-	52.47
	6 M	4.219	5.873	12.683	90.48	-	52.38
	NM	4.298	4.298	5.476	90	1.274	51.37

Fig. 5 Atomic magnetic moments of A, 6 M, and NM phases for Cu substituted at different sites in Ni21Mn18In6Co3 alloy

Fig. 6 Total magnetic moments of A, 6 M, and NM phases for Cu substituted at different sites in Ni21Mn18In6Co3 alloy

Fig. 7 Total spin down DOS of A, 6 M, and NM phases for Cu substituted at different sites in Ni21Mn18In6Co3 alloy. The zero energy is set as the EF. The inset shows the zoomed view of total DOS near the EF

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