First-Principles Calculations of Phase Stability and Magnetic Properties of Ni-Mn-Ga-Ti FerromagneticShape Memory Alloys

doi:10.11900/0412.1961.2018.00102

Acta Metall Sin

2019, Vol. 55

Issue (3): 369-375 DOI: 10.11900/0412.1961.2018.00102

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First-Principles Calculations of Phase Stability and Magnetic Properties of Ni-Mn-Ga-Ti FerromagneticShape Memory Alloys

Jing BAI^1,^2,^3,⁴(

),Shaofeng SHI^1,²,Jinlong WANG^1,²,Shuai WANG²,Xiang ZHAO¹

1. Key Laboratory for Anisotropy and Texture of Materials Ministry of Education, Northeastern University, Shenyang 110819, China
2. School of Resources and Materials, Northeastern University at Qinhuangdao, Qinhuangdao 066004, China
3. Hebei Provincial Laboratory for Dielectric and Electrolyte Functional Materials, Northeastern University at Qinhuangdao, Qinhuangdao 066004, China
4. Key Laboratory of Advanced Metal Materials and Forming Technology in Qinhuangdao, Northeastern University at Qinhuangdao, Qinhuangdao 066004, China

Cite this article:

Jing BAI, Shaofeng SHI, Jinlong WANG, Shuai WANG, Xiang ZHAO. First-Principles Calculations of Phase Stability and Magnetic Properties of Ni-Mn-Ga-Ti FerromagneticShape Memory Alloys. Acta Metall Sin, 2019, 55(3): 369-375.

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Abstract

The main purpose of the present work is to explore the influence of the Ti addition on crystal structure, phase stability, magnetic properties and electronic structures of the Ni₈Mn_4-_xGa₄Ti_x (x is the number of Ti atoms in a unit cell, x=0, 0.5, 1, 1.5 and 2) alloys by first-principles calculations, aiming at providing the theoretical data and directions for developing high performance ferromagnetic shape memory alloys (FSMAs) in this alloy system. The formation energy results indicate that the doped Ti preferentially occupies the Mn sites in Ni₂MnGa alloy. With the increase of Ti content, the optimized lattice parameter of the ferromagnetic austenite increases regularly. For the martensitic phase, the lattice parameter a increases while c decreases, leading to a decreased c/a ratio. The paramagnetic and ferromagnetic austenitic phases both become stable because their formation energies (E_form) gradually decrease with the increasing amount of Ti. The experimentally reported decrease in the Curie temperature with increasing Ti content is derived from the decrease of the total energy difference between the paramagnetic and the ferromagnetic austenite. The total magnetic moment is mainly contributed by Mn, while the magnetic moments of Ga and Ti are nearly zero. The total magnetic moment decreases notably when Mn is gradually substituted by Ti because the atomic magnetic moment of Ti is much less than that of Mn, which is in fair consistent with the experimental observations. The intensity of up-spin total density of state (DOS) decreased dramatically with the increase of the Ti content; whereas the change of the down-spin part below E_F is not obvious. This feature gives rise to the decrease of the total magnetic moments in these alloys. The results of present work are particularly useful in guiding composition design and developing new type of magnetic shape memory alloy.

Key words: Ni-Mn-Ga-Ti first-principles calculation phase stability magnetic property

Received: 19 March 2018

ZTFLH:

TG139.6

Fund: National Natural Science Foundation of China(51771044);National Natural Science Foundation of China(51431005);National Natural Science Foundation of China(51301036);High Technology Research and Development Program of China(SS2015AA031803);Fundamental Research Funds for the Central Universities(N130523001)

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	Jing BAI
	Shaofeng SHI
	Jinlong WANG
	Shuai WANG
	Xiang ZHAO

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https://www.ams.org.cn/EN/10.11900/0412.1961.2018.00102 OR https://www.ams.org.cn/EN/Y2019/V55/I3/369

Fig.1 Schematics of crystal structures of Ni₂MnGa alloy(a) cubic L2₁ austenite(b) tetragonal non-modulated martensite (NM)

Table 1 Equilibrium lattice parameters (a and c) of the ferromagnetic austenite (FA) and NM phases of Ni₈Mn_4-_xGa₄Ti_x (x=0, 0.5, 1, 1.5 and 2) alloys

Fig.2 Formation energies (E_form) of the paramagnetic and ferromagnetic austenites of the Ni₈Mn_4-_xGa₄Ti_x (x=0, 0.5, 1, 1.5 and 2) alloys

Table 2 Total energies of the paramagnetic and ferromagnetic austenites (E_{tot (PA)} and E_{tot (FA)}), the total energy difference between the paramagnetic and ferromagnetic states (ΔE_tot) and evaluated Curie temperature (T_C) of Ni₈Mn_4-_xGa₄Ti_x (x=0, 0.5, 1, 1.5 and 2) alloys using scale factor method

Table 3 Calculated results of atomic magnetic moments (M^Ni, M^Mn, M^Ga and M^Ti) and total magnetic moments (M^tot) of austenitic Ni₈Mn_4-_xGa₄Ti_x (x=0, 0.5, 1, 1.5 and 2) alloys (10^-23 A·m²)

Fig.3 Total density of states of ferromagnetic austenite for Ni₈Mn_4-_xGa₄Ti_x alloys with x=0 (a), x=1 (b) and x=2 (c) (E_F—Fermi level. Circles in Fig.3 show that the intensity of up-spin total DOS (from -3.5 eV to -1 eV) decreases with the increasing content of Ti, and arrows in Fig.3 show that the intensity of the peak at 1.3 eV decreases with the Ti content in the down-spin total DOS)

Fig.4 Partial density of states of ferromagnetic austenite for Ni₈Mn_4-xGa₄Ti_x alloys with x=0 (a), x=1 (b) and x=2 (c)

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