| 1. |
- Burakovsky, L., et al.
(author)
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High-Pressure-High-Temperature Polymorphism in Ta : Resolving an Ongoing Experimental Controversy
- 2010
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In: Physical Review Letters. - : American Physical Society. - 0031-9007 .- 1079-7114. ; 104:25, s. 255702-
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Journal article (peer-reviewed)abstract
- Phase diagrams of refractory metals remain essentially unknown. Moreover, there is an ongoing controversy over the high-pressure melting temperatures of these metals: results of diamond anvil cell (DAC) and shock wave experiments differ by at least a factor of 2. From an extensive ab initio study on tantalum we discovered that the body-centered cubic phase, its physical phase at ambient conditions, transforms to another solid phase, possibly hexagonal omega phase, at high temperature. Hence the sample motion observed in DAC experiments is very likely not due to melting but internal stresses accompanying a solid-solid transformation, and thermal stresses associated with laser heating.
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| 2. |
- Dubrovinsky, L., et al.
(author)
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Noblest of all metals is structurally unstable at high pressure
- 2007
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In: Physical Review Letters. - : American Physical Society. - 0031-9007 .- 1079-7114. ; 98:4
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Journal article (peer-reviewed)abstract
- In a series of experiments in externally electrically heated diamond anvil cells we demonstrate that at pressures above similar to 240 GPa gold adopts a hexagonal-close-packed structure. Ab initio calculations predict that at pressures about 250 GPa different stacking sequences of close-packed atomic layers in gold become virtually degenerate in energy, strongly supporting the experimental observations.
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| 3. |
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| 4. |
- Simak, Sergey, 1967-, et al.
(author)
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The role of orthorhombic distortions in gallium under high hydrostatic pressure
- 2006
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In: Journal of Physics and Chemistry of Solids. - : Elsevier BV. - 0022-3697 .- 1879-2553. ; 67:10-sep, s. 2132-2135
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Journal article (peer-reviewed)abstract
- We have performed a detailed analysis ofthedouble-well feature ofthetotal energy fortheGa-III phase as a function of tetragonal andorthorhombicdistortionsoftheface-centered cubic (fcc) lattice. We demonstrate that inthelow-pressureregion this double-well feature disappears and only one minimum exists. In order to reveal this result,thepossibility oforthorhombicdistortionshas to be taken into account. At elevatedpressurebetween 58 and 84 GPa,thesecond minimum becomes pronounced, but never develops into a separate local minimum up tothetransformation intothefcc phase.
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| 5. |
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| 6. |
- Abrikosov, Igor, et al.
(author)
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Competition between Magnetic Structures in the Fe-Rich FCC FeNi Alloys
- 2007
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In: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 76:1, s. 014434-
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Journal article (peer-reviewed)abstract
- We report on the results of a systematic ab initio study of the magnetic structure of Fe rich fcc FeNi binary alloys for Ni concentrations up to 50 at. %. Calculations are carried out within density-functional theory using two complementary techniques, one based on the exact muffin-tin orbital theory within the coherent potential approximation and another one based on the projector augmented-wave method. We observe that the evolution of the magnetic structure of the alloy with increasing Ni concentration is determined by a competition between a large number of magnetic states, collinear as well as noncollinear, all close in energy. We emphasize a series of transitions between these magnetic structures, in particular we have investigated a competition between disordered local moment configurations, spin spiral states, the double layer antiferromagnetic state, and the ferromagnetic phase, as well as the ferrimagnetic phase with a single spin flipped with respect to all others. We show that the latter should be particularly important for the understanding of the magnetic structure of the Invar alloys.
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| 7. |
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| 8. |
- Alling, Björn, 1980-, et al.
(author)
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Mixing and decomposition thermodynamics of c-Ti1-xAlxN from first-principles calculations
- 2007
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 75:045123
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Journal article (peer-reviewed)abstract
- Wedescribe an efficient first-principles method that can be used tocalculate mixing enthalpies of transition metal nitrides with B1 structureand substitutional disorder at the metal sublattice. The technique isbased on the density functional theory. The independent sublattice modelis suggested for the treatment of disorder-induced local lattice relaxationeffects. It supplements the description of the substitutional disorder withinthe coherent potential approximation. We demonstrate the excellent accuracy ofthe method by comparison with calculations performed by means ofthe projector augumented wave method on supercells constructed as specialquasirandom structures. At the same time, the efficiency of thetechnique allows for total energy calculations on a very finemesh of concentrations which enables a reliable calculation of thesecond concentration derivative of the alloy total energy. This isa first step towards first-principles predictions of concentrations and temperatureintervals where the alloy decomposition proceeds via the spinodal mechanism.We thus calculate electronic structure, lattice parameter, and mixing enthalpiesof the quasibinary alloy c-Ti1−xAlxN. The lattice parameter follows Vegard'slaw at low fractions of AlN but deviates increasingly withincreasing Al content. We show that the asymmetry of themixing enthalpy and its second concentration derivative is associated withsubstantial variations of the electronic structure with alloy composition. Thephase diagram is constructed within the mean-field approximation.
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| 9. |
- Alling, Björn, et al.
(author)
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Theoretical investigation of cubic B1-like and corundum (Cr1−xAlx)2O3 solid solutions
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Other publication (other academic/artistic)abstract
- First-principles calculations are employed to investigate the stability and properties of cubic rock-salt like (Cr1−xAlx)2O3 solid solutions, stabilized by metal site vacancies as recently reported experimentally. It is demonstrated that the metal site vacancies can indeed be ordered in a way that gives rise to a favorable coordination of all O atoms in the lattice. B1-like structures with ordered and disordered metal site vacancies are studied for (Cr0.5Al0.5)2O3 and found to a have cubic lattice spacing close to the values reported experimentally, in contrast to fluorite-like and perovskite structures. The obtained B1-like structures are higher in energy than corundum solid solutions for all compositions, but with an energy offset per atom similar to other metastable systems possible to synthesize with physical vapor deposition techniques. The obtained electronic structures show that the B1-like systems are semiconducting although with smaller band gaps than the corundum structure.
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| 10. |
- Alling, Björn, et al.
(author)
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Theoretical investigation of cubic B1-like and corundum (Cr1−xAlx)2O3 solid solutions
- 2013
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In: Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films. - : American Vacuum Society. - 0734-2101 .- 1520-8559. ; 31:3
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Journal article (peer-reviewed)abstract
- First-principles calculations are employed to investigate the stability and properties of cubic rock-salt-like (Cr1−xAlx)2O3 solid solutions, stabilized by metal site vacancies as recently reported experimentally. It is demonstrated that the metal site vacancies can indeed be ordered in a way that gives rise to a suitable fourfold coordination of all O atoms in the lattice. B1-like structures with ordered and disordered metal site vacancies are studied for (Cr0.5Al0.5)2O3 and found to have a cubic lattice spacing close to the values reported experimentally, in contrast to fluorite-like and perovskite structures. The obtained B1-like structures are higher in energy than corundum solid solutions for all compositions, but with an energy offset per atom similar to other metastable systems possible to synthesize with physical vapor deposition techniques. The obtained electronic structures show that the B1-like systems are semiconducting although with smaller band gaps than the corundum structure.
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