| 1. |
- Li, Chun-Mei, et al.
(författare)
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Interplay between temperature and composition effects on the martensitic transformation in Ni(2+x)Mn(1-x)Ga alloys
- 2011
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Ingår i: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 98:26, s. 261903-
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Tidskriftsartikel (refereegranskat)abstract
- Martensitic transformation in Ni(2+x)Mn(1-x)Ga alloys is known to be controlled by the soft tetragonal elastic constant C' of the high-temperature austenitic phase. The temperature (T) and composition (x) dependence of C'(T, x) are calculated using the first-principles exact muffin-tin orbitals method. We show that the temperature factor of C' is dominated by the phonon-smearing term. The competition between the negative alloying effect (partial derivative C'/partial derivative x < 0) and the positive temperature effect (partial derivative C'/partial derivative T > 0) is found to lead to nearly constant C'(T(M)(x), x) at the critical temperature TM(x). We demonstrate that a proper account of the temperature and composition dependence of C'(T, x) is indispensable for reasonable theoretical TM(x) values.
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| 2. |
- Li, Chun-Mei, et al.
(författare)
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Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni(2)MnGa shape memory alloys from first principles
- 2011
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 84:2, s. 024206-
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Tidskriftsartikel (refereegranskat)abstract
- The site preference and elastic properties of Fe-, Co-, and Cu-doped Ni(2)MnGa alloys are investigated by using the first-principles exact muffin-tin orbital method in combination with coherent-potential approximation. It is shown that Fe atom prefers to occupy the Mn and Ni sublattices even in Ga-deficient alloys; Co has strong tendency to occupy the Ni sublattice in all types of alloys; Cu atoms always occupy the sublattice of the host elements in deficiency. For most of the alloys with stable site occupations, both the electron density n and the shear modulus C' can be considered as predictors of the composition dependence of the martensitic transition temperature T(M) of the alloys. The physics underlying the composition-dependent C' are discussed based on the calculated density of states.
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| 3. |
- Lu, Song, et al.
(författare)
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Composition and orientation dependence of the interfacial energy in Fe-Cr stainless steel alloys
- 2011
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Ingår i: Physica status solidi. B, Basic research. - : Wiley. - 0370-1972 .- 1521-3951. ; 248:9, s. 2087-2090
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Tidskriftsartikel (refereegranskat)abstract
- Using a first-principles quantum mechanical method, we calculated the (001) and (110) interfacial energies between the low temperature alpha and alpha' phases of Fe-Cr alloys as functions of chemical composition. Weshow that the interfacial energies and the interfacial energy anisotropy are highly composition dependent. In particular, the increasing interfacial energy anisotropy with decreasing compositional gap may induce different morphology of the decomposed phases for different compositions of the host alloys.
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| 4. |
- Lu, Song, et al.
(författare)
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Stacking fault energies of Mn, Co and Nb alloyed austenitic stainless steels
- 2011
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Ingår i: Acta Materialia. - : Elsevier BV. - 1359-6454 .- 1873-2453. ; 59:14, s. 5728-5734
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Tidskriftsartikel (refereegranskat)abstract
- The alloying effects of Mn, Co and Nb on the stacking fault energy (SFE) of austenitic stainless steels, Fe-Cr-Ni with various Ni contents, are investigated via quantum-mechanical first-principles calculations. In the composition range (c(Cr) = 20%, 8 <= c(Ni) <= 20%, 0 <= c(Mn), c(Co), c(Nb) <= 8%, balance Fe) studied here, it is found that Mn always decreases the SFE at 0 K but increases it at room temperature in high-Ni (c(Ni) greater than or similar to 16%) alloys. The SFE always decreases with increasing Co content. Niobium increases the SFE significantly in low-Ni alloys; however, this effect is strongly diminished in high-Ni alloys. The SFE-enhancing effect of Ni usually observed in Fe-Cr-Ni alloys is inverted to an SFE-decreasing effect by Nb for c(Nb) greater than or similar to 3%. The revealed nonlinear composition dependencies are explained in terms of the peculiar magnetic contributions to the total SFE.
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| 5. |
- Li, Chun-Mei, et al.
(författare)
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Temperature dependence of elastic properties of Ni(2+x)Mn(1-x)Ga and Ni(2)Mn(Ga(1-x)Al(x)) from first principles
- 2011
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 84:17, s. 174117-
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Tidskriftsartikel (refereegranskat)abstract
- The temperature dependence of the elastic properties of Ni(2+x)Mn(1-x)Ga and Ni(2)Mn(Ga(1-x)Al(x)) (x = 0.0, 0.1, and 0.2) random alloys are investigated by using the first-principles exact muffin-tin orbitals method. At 0 K, the calculated equilibrium parameters in both cubic L2(1) and nonmodulated tetragonal beta'''-Ni(2)MnGa are in good agreement with the available experimental data and other theoretical results. Separating the thermal effects into single electron excitation, volume expansion, phonon smearing, and magnetic terms, we find that phonon smearing gives the dominating positive tetragonal elastic constant (C') versus temperature (T) slope for the cubic phase. For Ni(2+x)Mn(1-x)Ga, the competition between the negative alloying effect (partial derivative C'/partial derivative x < 0) and the positive temperature effect (partial derivative C'/partial derivative T > 0) leads to nearly constant C'[x, T(M)(x)] at the martensitic transition temperature T(M)(x). For Ni(2)Mn(Ga(1-x)Al(x)), where both partial derivative C'/partial derivative x and partial derivative C'/partial derivative T are positive, however, due to the significantly decrease of T(M)(x), the critical C'[x, T(M)(x)] slightly decreases with Al doping. Furthermore, it is demonstrated that both the composition and the temperature dependence of C' are indispensable to get a reasonable theoretical T(M)(x).
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