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- Dubrovinskaia, N., et al.
(författare)
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Beating the miscibility barrier between iron group elements and magnesium by high-pressure alloying
- 2005
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Ingår i: Physical Review Letters. - : American Physical Society. - 0031-9007 .- 1079-7114. ; 95:24
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Tidskriftsartikel (refereegranskat)abstract
- Iron and magnesium are almost immiscible at ambient pressure. The low solubility of Mg in Fe is due to a very large size mismatch between the alloy components. However, the compressibility of Mg is much higher than that of Fe, and therefore the difference in atomic sizes between elements decreases dramatically with pressure. Based on the predictions of ab initio calculations, we demonstrate in a series of experiments in a multianvil apparatus and in electrically and laser-heated diamond anvil cells that high pressure promotes solubility of magnesium in iron. At the megabar pressure range, more than 10 at. % of Mg can dissolve in Fe and then the alloy can be quenched to ambient conditions. A generality of the concept of high-pressure alloying between immiscible elements is demonstrated by its application to two other Fe group elements, Co and Ni.
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- Pourovskii, L. V., et al.
(författare)
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Fully relativistic spin-polarized exact muffin-tin-orbital method
- 2005
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 71:9
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Tidskriftsartikel (refereegranskat)abstract
- The exact muffin-tin-orbital (EMTO) method is generalized for fully relativistic (FR) spin-polarized calculations. In the present implementation we solve self-consistently the four-component Dirac equation by using the Green's function formalism. Substitutional disorder is treated within the coherent potential approximation. To obtain accurate total energies we use the full-charge density technique. We apply the FR-EMTO Green's function method to calculate the ground-state properties of delta-Pu. We also calculate spin and orbital magnetic moments in random bcc, fcc, and hcp Fe-Co alloys, as well as in the B2 ordered and partially ordered phase.
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