Revealing the role of site occupation in phase stability, magnetic and electronic properties of Ni-Mn-In alloys by ab initio approach

doi:10.1016/j.jmst.2020.12.040

Abstract

Abstract:

The effects of site occupation on the phase stability, martensitic transformation, and the magnetic and electronic properties of a full series of Ni-Mn-In alloys are theoretically studied by using the ab initio calculations. Results indicate that the excess atoms of the rich component directly take the sublattices of the deficient components of the Ni₂Mn₁₊_xIn_1-_x, Ni_2-_xMn₁₊_xIn, and Ni₂₊_xMn_1-_xIn alloys. Nevertheless, the mixed and indirect site occupations may coexist in the Ni₂₊_xMnIn_1-_x system. The relevant magnetic configurations of the austenite for the four alloy systems have also been determined. The results show that, except for the austenite in the Ni_2-_xMn₁₊_xIn alloys, which tend to be ferrimagnetic, the other alloys all present ferromagnetic austenite. Thus, the site occupation and associated magnetic states are the crucial influencing factors of the phase stability, martensitic transformation, and the total magnetic moment. The electronic structure of the austenite phase also shows that the covalent bonding plays an important role in the phase stability. The key finding of this work is both Ni₂Mn₁₊_xIn_1-_x and Ni₂₊_xMnIn_1-_x alloys serve as the potential shape memory alloys.

Key words: Ni-Mn-In, Ab initio calculations, Site occupation, Phase stability, Magnetic property

Xinzeng Liang, Jing Bai, Ziqi Guan, Jianglong Gu, Haile Yan, Yudong Zhang, Claude Esling, Xiang Zhao, Liang Zuo. Revealing the role of site occupation in phase stability, magnetic and electronic properties of Ni-Mn-In alloys by ab initio approach[J]. J. Mater. Sci. Technol., 2021, 83: 90-101.

Figures/Tables 10

Fig. 1. Structure models for (a) the ordered Cu2MnAl structure Ni2MnIn, (b) Ni8Mn5In3 (MnIn), (c) Ni8Mn5In3 (MnNi+NiIn), and (d) Ni8Mn6In2 (MnIn and MnNi+NiIn) alloys. Among them, (b), (c), and (d) display the direct site occupation (D), indirect site occupation (ID), and mixed site occupation (M), respectively. The magnetic configuration indicates the possible ferromagnetism (FM) and ferrimagnetism (FIM) states. The Ni2 and Mn2 respectively represent the atoms that deviate from the normal Ni (8c) and Mn (4a) sites.

Fig. 2. Variation of ground-state total energies with all possible site occupation and magnetic configurations for the austenite phase of (a) Ni2Mn1+xIn1-x, (b) Ni2-xMn1+xIn, (c) Ni2+xMn1-xIn, and (d) Ni2+xMnIn1-x systems with x = 0, 0.25, 0.5, and 0.75, respectively. The dashed box indicates the lowest ground state total energy for each compound.

Fig. 3. Dependence of lattice constant of austenite on composition for the (a1) Ni2Mn1+xIn1-x, (b1) Ni2-xMn1+xIn, (c1) Ni2+xMn1-xIn, and (d1) Ni2+xMnIn1-x systems under all possible configurations. The experimental and theoretical data are cited from Refs. [10,11,35,[40], [41], [42]]. The differential charge densities on the (011) plane at x = 0.25 in each system under different configurations are also displayed in (a2)-(d2) and (a3)-(d3).

Fig. 4. Formation energies (Ef) of cubic austenite with possible site occupancy and magnetic configurations in the (a) Ni2Mn1+xIn1-x, (b) Ni2-xMn1+xIn, (c) Ni2+xMn1-xIn, and (d) Ni2+xMnIn1-x systems. Ef = 0 meV/atom is also marked with a dashed line. (e) The distribution of the formation energy (Ef) for cubic austenite is mapped onto the ternary diagram of Ni-Mn-In.

Fig. 5. Total magnetic moment of austenite with possible site occupation and magnetic configurations in the (a) Ni2Mn1+xIn1-x, (b) Ni2-xMn1+xIn, (c) Ni2+xMn1-xIn, and (d) Ni2+xMnIn1-x systems. (e) The distribution of total magnetic moment for the austenite phase is mapped onto the ternary diagram of Ni-Mn-In.

Fig. 6. Atomic magnetic moments of the Ni1, Ni2, Mn1 and Mn2 atoms for the (a-c) Ni2Mn1+xIn1-x, (d-f) Ni2-xMn1+xIn, (g-i) Ni2+xMn1-xIn, and (j-l) Ni2+xMnIn1-x systems.

Fig. 7. Variation of total energy as a function of c/a in the (a) Ni2Mn1+xIn1-x, (b) Ni2-xMn1+xIn, (c) Ni2+xMn1-xIn, and (d) Ni2+xMnIn1-x systems with different site occupations and magnetic configurations. For comparison, the corresponding theoretical results with possible configurations in Table S1 of the supplementary material with x = 0.5 are also shown.

Fig. 8. Isosurface plots of difference charge densities at 0.0045 e/Å3 for the Ni2Mn1+xIn1-x, Ni2-xMn1+xIn, Ni2+xMn1-xIn, and Ni2+xMnIn1-x systems (yellow color means electron gain, and blue means electron loss).

Fig. 9. TDOS near Fermi energy (EF) of the (a) Ni2Mn1+xIn1-x, (b) Ni2-xMn1+xIn, (c) Ni2+xMn1-xIn, and (d) Ni2+xMnIn1-x systems. Zero energy is regarded as EF.

Fig. 10. TDOS near Fermi energy (EF) for x = 0.5 of the (a) Ni2Mn1+xIn1-x, (b) Ni2-xMn1+xIn, (c) Ni2+xMn1-xIn, and (d) Ni2+xMnIn1-x systems. Zero energy is regarded as EF.

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