| 1. |
- Razumovskiy, Vsevolod I., 1985-, et al.
(författare)
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The influence of alloying elements on grain boundary and bulk cohesion in aluminum all : Ab initio study
- 2012
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Ingår i: Thermec 2011 Supplement. - : Trans Tech Publications Inc.. - 9783037853047 ; , s. 417-422
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Konferensbidrag (refereegranskat)abstract
- The effect of B, Si, P, Cr, Ni, Zr and Mg on cohesive properties of Al and the specialgrain boundary (GB) Σ5 (210)[100], as well as their segregation behavior at the GB and the (210)surface are studied by first principles method. The analysis of these parameters allows us to singleout Ni as the best and phosphorus as the worst interatomic bond strengthening alloying elements.
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| 2. |
- Ruban, Andrei V., et al.
(författare)
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First-principles based thermodynamic model of phase equilibria in bcc Fe-Cr alloys
- 2012
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 86:17, s. 174111-
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Tidskriftsartikel (refereegranskat)abstract
- A first-principles based thermodynamic model for magnetic alloys is applied to the calculation of the Fe-Cr phase diagram restricted by the bcc structure. The model includes magnetic, electronic, phonon, and local atomic relaxations contributions to the free-energy derived from ab initio calculations. Atomic short-range-order effects are found to be relatively small and they have been neglected in the calculations, assuming that alloys are in the completely random state. In contrast, we have taken into consideration magnetic short-range-order effects, which are found to be very important in particular above the Curie temperature. The calculated phase diagram is in reasonable agreement with the latest CALPHAD assessment. Our calculations reproduce a feature known as a Nishizawa horn for the Fe-rich high-temperature part of the phase diagram.
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| 3. |
- Ruban, Andrei V., et al.
(författare)
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Spin-wave method for the total energy of paramagnetic state
- 2012
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 85:17, s. 174407-
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Tidskriftsartikel (refereegranskat)abstract
- Spin-wave formalism provides a convenient alternative way of modeling the high-temperature paramagnetic state for a certain type of magnets within the framework of Hamiltonian-type electronic-structure methods. For Heisenberg systems, it is formally equivalent to the so-called disordered local moment approach, which is usually used in the methods based on the coherent potential approximation within the Green's function or multiple-scattering techniques. In this paper, we demonstrate that the spin-wave method has certain advantages when it comes to the calculation of forces and relaxations. It also allows one to take magnetic short-range-order effects into consideration. As examples of the application of the spin-wave method, we calculate the energy of the paramagnetic state in fcc Co and bcc Fe, the vacancy formation energy, elastic constants, and phonon spectrum in bcc paramagnetic Fe. We demonstrate that magnetic short-range-order effects play a crucial role in the mechanical stabilization of the bcc Fe at high temperature in the paramagnetic state.
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| 4. |
- Yeddu, Hemantha Kumar, et al.
(författare)
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Multi-length scale modeling of martensitic transformations in stainless steels
- 2012
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Ingår i: Acta Materialia. - : Elsevier BV. - 1359-6454 .- 1873-2453. ; 60:19, s. 6508-6517
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Tidskriftsartikel (refereegranskat)abstract
- In the present work a multi-length scale model is developed to study both the athermal and stress-assisted martensitic transformations in a single crystal of 301 type stainless steel. The microstructure evolution is simulated using elastoplastic phase-field simulations in three dimensions. The input data for the simulations is acquired from a combination of computational techniques and experimental works. The driving force for the transformation is calculated by using the CALPHAD technique and the elastic constants of the body-centered cubic phase are calculated by using ab initio method. The other input data is acquired from experimental works. The simulated microstructures resemble a lath-type martensitic microstructure, which is in good agreement with the experimental results obtained for a stainless steel of similar composition. The martensite habit plane predicted by the model is in accordance with experimental results. The Magee effect, i.e. formation of favorable martensite variants depending on the loading conditions, is observed in the simulations. The results also indicate that anisotropic loading conditions give rise to a significant anisotropy in the martensitic microstructure.
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