Phase Stability, Magnetism, and Mechanical Properties of A2BTi: First-Principles Calculations and Experimental Studies

doi:10.11900/0412.1961.2022.00412

Acta Metall Sin

2024, Vol. 60

Issue (12): 1701-1709 DOI: 10.11900/0412.1961.2022.00412

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Phase Stability, Magnetism, and Mechanical Properties of A₂BTi: First-Principles Calculations and Experimental Studies

YANG Jinhan¹, YAN Haile¹(

), LIU Haoxuan¹, ZHAO Ying¹, YANG Yiqiao², ZHAO Xiang¹, ZUO Liang¹

1 Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), School of Materials Science and Engineering, Northeastern University, Shenyang 110819, China
2 Analytical and Testing Center, Northeastern University, Shenyang 110819, China

Cite this article:

YANG Jinhan, YAN Haile, LIU Haoxuan, ZHAO Ying, YANG Yiqiao, ZHAO Xiang, ZUO Liang. Phase Stability, Magnetism, and Mechanical Properties of A₂BTi: First-Principles Calculations and Experimental Studies. Acta Metall Sin, 2024, 60(12): 1701-1709.

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Abstract

Exploring novel magnetic Heusler alloys is of great significance for the development of a new generation of smart sensing materials. The A₂BC type magnetic alloy, which comprises transition magnetic metal elements A and B and III-V main group element C (p-block element), has gained significant attention due to its various physical and chemical properties, including semimetallic magnetism, ferromagnetic shape memory effect, multicaloric effect, and superconductive effect. In this study, eight new A₂BTi type magnetic functional alloys, including three Co-based alloys (Co₂MnTi, Co₂FeTi, and Co₂NiTi), three Fe-based alloys (Fe₂MnTi, Fe₂CoTi, and Fe₂NiTi), and two Ni-based alloys (Ni₂FeTi and Ni₂CoTi), were investigated for their phase stability against tetragonal distortion using first-principles calculation. The underlying mechanism for the stability of the L2₁ phase was discussed. The results show that valence electron concentration and magnetism are the key parameters in determining the structural stability of L2₁ phase in A₂BTi type alloys. Co₂NiTi, Fe₂NiTi, and Ni₂CoTi alloy samples, whose L2₁ structure is an unstable phase, were prepared, and their crystal structure, phase transformation, magnetic properties, electrical resistance, and mechanical properties were investigated experimentally. The results show that at 298 K, Co₂NiTi is composed of an ordered face-centered cubic L1₂ structured matrix phase and a hexagonal Co₃Ti-type second phase, Fe₂NiTi is composed of a hexagonal Fe₂Ti-type matrix phase and a tetragonal FeNi-type second phase, and Ni₂CoTi has a single hexagonal Ni₃Ti-type structure. The fact that no compound undergoes a first-order structural phase transition may be due to the weak stabilities of their L2₁ phases. Fe₂NiTi and Ni₂CoTi have strong magnetic properties and undergo a second-order Curie magnetic transition during cooling. Fe₂NiTi has high compressive strength (1280 MPa), moderate compressive strain (5%), and large resistance (120 μΩ·cm), while Co₂NiTi and Ni₂CoTi have excellent compressive plasticity and small resistance. This phenomenon may be related to the different proportions of metallic and covalent bonding caused by the difference in valence electron concentration of the three alloys.

Key words: magnetic functional material magnetic shape memory alloy Heusler alloy martensitic transformation first-principles calculation

Received: 25 August 2022

ZTFLH:

TG139.6

Fund: Fundamental Research Funds for the Central Universities(N2202015);Fundamental Research Funds for the Central Universities(N2230002)

Corresponding Authors: YAN Haile, associate professor, Tel: 13909823853, E-mail: yanhaile@mail.neu.edu.cn

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	YANG Jinhan
	YAN Haile
	LIU Haoxuan
	ZHAO Ying
	YANG Yiqiao
	ZHAO Xiang
	ZUO Liang

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https://www.ams.org.cn/EN/10.11900/0412.1961.2022.00412 OR https://www.ams.org.cn/EN/Y2024/V60/I12/1701

Fig.1 Evolutions of total energy for Co₂BTi (B = Mn, Fe, Ni) (a), Fe₂BTi (B = Mn, Co, Ni) (b), and Ni₂BTi (B = Mn, Co, Fe) (c) plotted as a function of tetragonal ratio c / a (a, c are lattice constants. For comparison, the total energies of the L2₁ structure for all systems are normalized to 0. The structures with c / a = 1.0 and c / a = 1.414 indicate the L2₁ (ordered bcc structure) and the ordered fcc structure, respectively. eV/f.u. means eV per formular unit. The arrows in Figs.1a and b indicate the c / a ratio of the tetragonal Ni₂MnTi and Fe₂NiTi lattices with the minimum total energy, respectively)

Table 1 Valence electron configurations and valence electron numbers of the studied elements

Fig.2 Distribution diagram of average atomic magnetic moment and average valence electron concentration (VEC) (Hollow dots and solid dots represent the alloy in which L2₁ phase is and isn't the most stable phase, respectively)

Fig.3 XRD spectra (a1-c1) and backscattered electron (BSE) images (a2-c2) for Co₂NiTi (a1, a2), Fe₂NiTi (b1, b2), and Ni₂CoTi (c1, c2) alloys at room temperature (Insets in Figs.3a1, b1, and c1 show the crystal structural models of the matrix phase and the precipitated phases of Co₂NiTi, Fe₂NiTi, and Ni₂CoTi alloys, respectively)

Fig.4 Temperature-dependent magnetization (M(T)) (a1-c1) and DSC (a2-c2) curves for Co₂NiTi (a1, a2), Fe₂NiTi (b1, b2), and Ni₂CoTi (c1, c2) alloys (Inset in Fig.4a1 is an enlarged M(T) curve at the low-temperature range under the magnetic field interlity H = 0.01 T; insets in Figs.4a2-c2 are the DSC curves measured at the high-temperature range (300 K to the melting point). ZFC—zero-field-cooling, ZC—field-cooling, FH—field-heating)

Fig.5 Dependence of magnetization on magnetic field intensity (M(H)) curves (a), electronic resistance (b), and compression curves (c) for Co₂NiTi, Fe₂NiTi, and Ni₂CoTi alloys

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