| 1. |
- Abrikosov, Igor, et al.
(författare)
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Magnetism in systems with reduced dimensionality and chemical disorder : the local environment effects
- 2006
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Ingår i: Journal of Magnetism and Magnetic Materials. - : Elsevier. - 0304-8853 .- 1873-4766. ; 300:1, s. 211-215
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Tidskriftsartikel (refereegranskat)abstract
- We study influence of the local chemical environment, the so-called local environment effects, on the electronic structure and properties of magnetic systems with reduced dimensionality and chemical disorder, and show that they play a crucial role in a vicinity of magnetic instability. As a model, we consider Fe–Ni Invar. We present results obtained from ab initio calculations of the electronic structure, magnetic moments, and exchange interactions in random fcc Fe–Ni alloy, for a single monolayer alloy film on a Cu (0 0 1) substrate as well as in the bulk. We analyze the difference between the film and the bulk magnetization, which is found to be most pronounced for dilute alloys. We also analyze a sensitivity of the individual magnetic moments and effective exchange parameters to the local chemical environment of the atoms.
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| 2. |
- Alling, Björn, 1980-, et al.
(författare)
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Comparison of thermodynamic properties of cubic Cr 1-x Al x N and Ti 1-x Al x N from first-principles calculations
- 2007
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Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 102:044314
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Tidskriftsartikel (refereegranskat)abstract
- In order to investigate the stability of the cubic phase of Cr1−xAlxN at high AlN content, first principles calculations of magnetic properties, lattice parameters, electronic structure, and mixing enthalpies of the system were performed. The mixing enthalpy was calculated on a fine concentration mesh to make possible the accurate determination of its second concentration derivative. The results are compared to calculations performed for the related compound Ti1−xAlxN and with experiments. The mixing enthalpy is discussed in the context of isostructural spinodal decomposition. It is shown that the magnetism is the key to understand the difference between the Cr- and Ti-containing systems. Cr1−xAlxN turns out to be more stable against spinodal decomposition than Ti1−xAlxN, especially for AlN-rich samples which are of interest in cutting tools applications.
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