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- QingMiao, Hu, et al.
(författare)
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Composition dependent elastic modulus and phase stability of Ni2MnGa based ferromagnetic shape memory alloys
- 2012
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Ingår i: SCI CHINA TECHNOL SC. - : Springer Science and Business Media LLC. - 1674-7321 .- 1869-1900. ; 55:2, s. 295-305
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Tidskriftsartikel (refereegranskat)abstract
- Ni2MnGa based ferromagnetic alloys are ideal candidates for applications such as actuators, magnetic refrigerators or magnetostrictive transducers due to their attractive properties such as magnetic field induced shape memory effect and large magnetocaloric effect. The properties of these alloys (e.g., the martensitic transformation temperature T (M) ) sensitively depend on the composition. Understanding the composition dependence of these properties so as to design the alloy as desired is one of the main research topics in this area. In recent years, we have investigated the composition dependent elastic modulus and phase stability of Ni2MnGa-based alloys by using a first-principles method, in hope of clarifying their connection to the properties of these alloys. In this article, we review the main results of our investigations. We show that the tetragonal shear modulus C' is a better predictor of the composition dependent T (M) than the number of valence electrons per atom (e/a) since the general T (M) similar to C' correlation works for some of the alloys for which the T (M) similar to e/a correlation fails, although there exist several cases for which both the general T (M) similar to C' and T (M)similar to e/a correlations break down. Employing the experimentally determined modulation function, the complex 5-layer modulated (5M) structure of the martensite of Ni2MnGa and the Al-doping effect on it are studied. We find that the shuffle and shear of the 5M structure are linearly coupled. The relative stability of the austenite and the martensites is examined by comparing their total energies. The non-modulated martensite beta aEuro(3)aEuro(2) with the tetragonality of the unit cell c/a > 1 is shown to be globally stable whereas the 5M martensite with c/a < 1 is metastable. The critical Al atomic fraction over which the martensitic transformation between the 5M martensite and austenite cannot occur is predicted to be 0.26, in reasonable agreement with experimental findings.
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| 2. |
- Ji, Zong-Wei, et al.
(författare)
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First-Principles Study on the Impact of Antisite Defects on the Mechanical Properties of TiAl-Based Alloys
- 2019
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Ingår i: Acta Metallurgica Sinica. - : SCIENCE PRESS. - 0412-1961. ; 55:5, s. 673-682
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Tidskriftsartikel (refereegranskat)abstract
- Microalloying is an effective approach to improve the mechanical properties of TiAl-based alloys which have been applied as high-temperature structure materials. The antisite defects may be regarded as special alloying elements. However, the detailed information about the effect of antisite defects on mechanical behavior (full slip and twinning), which may be described theoretically by generalized stacking fault energy (GSFE), of TiAl-based alloys are scarce. In this work, the composition dependent GSFEs of off-stoichiometric gamma- TiAl were calculated by using the first-principles exact muffin-tin orbitals method in combination with coherent potential approximation. With the calculated GSFE, the energy barriers for various deformation modes including twin (TW), ordinary dislocation (OD), and superlattice dislocation (SDI and SDII) were determined. The selection of the deformation mode under external shear stress with various directions was analyzed. The effects of the Ti-Al and Al(Ti )antisite defects on the mechanical properties of gamma-TiAl were then discussed. The results showed that the Ti-Al antisite defect decreases the energy barrier for the TW deformation leading by the superlattice intrinsic stacking fault (SISF) partial dislocation and increases the angle window of the applied shear stress within which TW deformation may be activated. Therefore, Ti-Al antisite defect is expected to improve the plasticity of gamma-TiAl. The effect of Al-Ti antisite defect is opposite. The Al-Ti antisite defect decreases the energy barriers for the OD and SDII deformations leading by complex stacking fault (CSF) partial dislocation and increases their operating angle window, indicating that Al-Ti facilitates the slip of OD and SDII. Considering that the energy barrier for CSF is much higher than that for SISF, the plasticity induced by OD and SDII should be lower than that induced by TW. Calculations in this work explain the experimental finding that Ti-Al antisite defect improves the plasticity of gamma-TiAl more significantly than Al-Ti antisite defect.
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