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| 2. |
- Belov, M P, et al.
(författare)
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Hydrogen in the approximant i-TiZrHf: The energy state, charge, and diffusion
- 2010
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Ingår i: PHYSICS OF THE SOLID STATE. - : Springer Science Business Media. - 1063-7834. ; 52:6, s. 1111-1114
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Tidskriftsartikel (refereegranskat)abstract
- The energy of hydrogen dissolution in different tetrahedral pores of a 1/1 approximant of the icosahedral TiZrHf quasicrystal has been determined in terms of the density functional theory and ab initio pseudopotentials. At low and high degrees of loading of TiZrHf with hydrogen, the charges of atoms involved in the system and the Mayer bond order have been calculated for all possible M-M and M-H pairs. The diffusion coefficient of a single hydrogen atom in the system under study has been estimated numerically.
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| 3. |
- Bleskov, I D, et al.
(författare)
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Electronic structure and ground state parameters of Ru1-x Me (x) Al refractory alloys
- 2010
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Ingår i: PHYSICS OF THE SOLID STATE. - : Springer Science Business Media. - 1063-7834. ; 52:9, s. 1803-1809
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Tidskriftsartikel (refereegranskat)abstract
- The electronic structure and ground state parameters of B2 RuAl-based refractory alloys have been investigated in the framework of the density functional theory using the exact muffin-tin orbital method in combination with the coherent potential approximation. It has been demonstrated that the number of states at the Fermi level for the Ru1 - x Me (x) Al alloys as a function of the alloying metal content has a minimum, which indicates a change in the Fermi surface topology and the presence of specific features in the behavior of elastic constants. It has been concluded that the electronic structure of the alloys can be described in terms of the rigid band model. The nonlinear variations of the lattice parameters of the alloys has been explained.
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| 4. |
- Marten, Tobias, et al.
(författare)
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Single-monolayer SiNx embedded in TiN : A first-principles study
- 2010
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 81:21, s. 212102-
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Tidskriftsartikel (refereegranskat)abstract
- The dynamical and thermodynamic stability of a single monolayer of SiNx sandwiched isostructurally between B1-TiN(001) and (111) oriented slabs are investigated by means of density functional theory. Possible dynamical stabilization of the (001) interface, by distortion of the Si-N bonds, is considered and found to almost, but not completely, remove the phonon instabilities. The (111) interface on the other hand is found to be dynamically stable. We furthermore relax the stoichiometry degree of freedom by allowing for Si vacancies in the lattice and show that the ideal 1:1 SiN stoichiometry in both interfaces are thermodynamically unstable with respect to Si vacancy formation regardless if the system is grown under nitrogen-rich or nitrogen-poor conditions, and therefore ruling out its relevance for performance of real materials.
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| 5. |
- Stishov, Sergei M., et al.
(författare)
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Lost Heat Capacity and Entropy in the Helical Magnet MnSi
- 2010
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Ingår i: Physical Review Letters. - : American Physical Society. - 0031-9007 .- 1079-7114. ; 105:23, s. 236403-
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Tidskriftsartikel (refereegranskat)abstract
- The heat capacity of MnSi at B = 0 and B = 4 T was measured in the temperature range 2.5-100 K. To analyze the data, calculations of the phonon spectrum and phonon density of states in MnSi were performed. The calculated phonon frequencies were confirmed by means of inelastic neutron scattering. The analysis of the data suggests the existence of negative contributions to the heat capacity and entropy of MnSi at T > T-c that may imply a specific ordering in the spin subsystem in the paramagnetic phase of MnSi.
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