Complete martensitic transformation sequence and magnetic properties of non-stoichiometric Ni2Mn1.2Ga0.8 alloy by first-principles calculations

Bai, Jintao; Wang, J.L.; Shi, Shengyao; Raulot, Jean‐Marc; Zhang, Y.D.; Esling, Claude; Zhao, Xiang; Zuo, Liang

doi:10.1016/j.jmmm.2018.10.079

Cited by 21 publications

(4 citation statements)

References 33 publications

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“…[119,120] Zelený et al [118] showed that such ferrimagnetic ordering affects the stability of two-layer nanotwins, which allow reliable predictions of the limit for Mn content in modulated phases near 0 K. On the other hand, 10M martensite with ferromagnetic alignment of all Mn atoms was found to be more stable than NM martensite in alloys with a higher Mn content. [121] To reveal the exact effect of magnetic ordering on the stability of martensitic structures, a comparison of the total energy of various magnetic ordering, for example, ferro-/ferrimagnetic, noncolinear, and paramagnetic states, is required. A proper description of paramagnetic states with randomly oriented magnetic moments is difficult to achieve in ab initio models; thus, it is often approximated by all atoms having zero magnetic moments.…”

Section: Search For the Ground State Of Ni 2 Mngamentioning

confidence: 99%

“…Such CPA-based analyses are available for off-stoichiometric alloys, [154] as well as alloys with additional Fe, Co, Cu, [155] Al, [168] and Zn. [124] Calculations based on supercells have shown that the excess Mn atoms in the Ga sublattice prefer to be adjacent to each other, [118,121] but such configurations are hardly accessible at low temperatures due to the slow diffusion of Mn atoms. [110] In calculations, it is typically assumed that stoichiometric Ni 2 MnGa exhibits a perfect atomic order.…”

Section: Search For the Ground State Of Ni 2 Mngamentioning

confidence: 99%

“…[ 119,120 ] Zelený et al [ 118 ] showed that such ferrimagnetic ordering affects the stability of two‐layer nanotwins, which allow reliable predictions of the limit for Mn content in modulated phases near 0 K. On the other hand, 10M martensite with ferromagnetic alignment of all Mn atoms was found to be more stable than NM martensite in alloys with a higher Mn content. [ 121 ]…”

Section: Beyond a Perfect Lattice: Off‐stoichiometry Alloying And Ord...mentioning

confidence: 99%

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Experimental Observations versus First‐Principles Calculations for Ni–Mn–Ga Ferromagnetic Shape Memory Alloys: A Review

Seiner

Zelený

Sedlák

et al. 2022

Physica Rapid Research Ltrs

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This review summarizes recent advances in first‐principles simulations of the structural, mechanical, and magnetomechanical properties of Ni–Mn–Ga‐based ferromagnetic shape memory alloys from the perspective of experimental characterization. It focuses on calculations that can capture the main features of the low‐temperature phases, particularly the appearance of spatial modulations, the occurrence of intermartensitic transitions, and the high mobility of the twin boundaries, which allows for magnetically induced reorientation. Although the calculations can only be used to interpret some of these features and are not yet ready to be used as a tool for designing new alloys with the required properties, the gap between experimental observations and simulations is narrowing. When experiments and theory are discussed together, new challenges arise for both. In addition, new results on first‐principles‐determined elastic constants of the 10M martensite of Ni–Mn–Ga are presented and discussed with respect to the high mobility of the twin boundaries.

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Section: Search For the Ground State Of Ni 2 Mngamentioning

confidence: 99%

Section: Search For the Ground State Of Ni 2 Mngamentioning

confidence: 99%

Section: Beyond a Perfect Lattice: Off‐stoichiometry Alloying And Ord...mentioning

confidence: 99%

See 1 more Smart Citation

Experimental Observations versus First‐Principles Calculations for Ni–Mn–Ga Ferromagnetic Shape Memory Alloys: A Review

Seiner

Zelený

Sedlák

et al. 2022

Physica Rapid Research Ltrs

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“…Li et al [ 25 , 26 ] confirmed the monoclinic commensurate structure of the 5M martensite and the monoclinic incommensurate structure of the 7M martensite from the EBSD Kikuchi diffraction patterns. The phase stability and magnetic properties of the commensurate 5M and 7M–IC were subsequently investigated by Xu et al [ 27 , 28 ] using first-principles calculations based on the experimental results of Li et al…”

Section: Introductionmentioning

confidence: 99%

Unraveling the Phase Stability and Physical Property of Modulated Martensite in Ni2Mn1.5In0.5 Alloys by First-Principles Calculations

et al. 2022

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Large magnetic field-induced strains can be achieved in modulated martensite for Ni-Mn-In alloys; however, the metastability of the modulated martensite imposes serious constraints on the ability of these alloys to serve as promising sensor and actuator materials. The phase stability, magnetic properties, and electronic structure of the modulated martensite in the Ni2Mn1.5In0.5 alloy are systematically investigated. Results show that the 6M and 5M martensites are metastable and will eventually transform to the NM martensite with the lowest total energy in the Ni2Mn1.5In0.5 alloy. The physical properties of the incommensurate 7M modulated martensite (7M–IC) and nanotwinned 7M martensite (7M−(52¯)2) are also calculated. The austenite (A) and 7M−(52¯)2 phases are ferromagnetic (FM), whereas the 5M, 6M, and NM martensites are ferrimagnetic (FIM), and the FM coexists with the FIM state in the 7M–IC martensite. The calculated electronic structure demonstrates that the splitting of Jahn–Teller effect and the strong Ni–Mn bonding interaction lead to the enhancement of structural stability.

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Stability, magnetic, electronic, elastic, thermodynamic, optical, and thermoelectric properties of Co2TiSn, Co2ZrSn and Co2HfSn Heusler alloys from calculations using generalized gradient approximation techniques

Raïâ

Masrour

Hamedoun

et al. 2022

J Mater Sci: Mater Electron

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Complete martensitic transformation sequence and magnetic properties of non-stoichiometric Ni2Mn1.2Ga0.8 alloy by first-principles calculations

Cited by 21 publications

References 33 publications

Experimental Observations versus First‐Principles Calculations for Ni–Mn–Ga Ferromagnetic Shape Memory Alloys: A Review

Experimental Observations versus First‐Principles Calculations for Ni–Mn–Ga Ferromagnetic Shape Memory Alloys: A Review

Unraveling the Phase Stability and Physical Property of Modulated Martensite in Ni2Mn1.5In0.5 Alloys by First-Principles Calculations

Stability, magnetic, electronic, elastic, thermodynamic, optical, and thermoelectric properties of Co2TiSn, Co2ZrSn and Co2HfSn Heusler alloys from calculations using generalized gradient approximation techniques

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