| 1. |
- Bleskov, I. D., et al.
(författare)
-
Ab initio calculations of elastic properties of Ru1-xNixAl superalloys
- 2009
-
Ingår i: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 94:16
-
Tidskriftsartikel (refereegranskat)abstract
- Ab initio total energy calculations based on the exact muffin-tin orbitals method, combined with the coherent potential approximation, have been used to study the thermodynamical and elastic properties of substitutional refractory Ru1-xNixAl alloys. We have found that the elastic constants C' and C11 exhibit pronounced peculiarities near the concentration of about 40 at. % Ni, which we ascribe to electronic topological transitions. Our suggestion is supported by the Fermi surface calculations in the whole concentration range. Results of our calculations show that one can design Ru-Ni-Al alloys substituting Ru by Ni (up to 40 at. %) with almost invariable elastic constants and reduced density.
|
|
| 2. |
|
|
| 3. |
- Isaev, E. I., et al.
(författare)
-
Dynamical stability of Fe-H in the Earth's mantle and core regions
- 2007
-
Ingår i: Proceedings of the National Academy of Sciences of the United States of America. - : Proceedings of the National Academy of Sciences. - 0027-8424 .- 1091-6490. ; 104:22, s. 9168-9171
-
Tidskriftsartikel (refereegranskat)abstract
- The core extends from the depth of 2,900 km to the center of the Earth and is composed mainly of an iron-rich alloy with nickel, with 10% of the mass comprised of lighter elements like hydrogen, but the exact composition is uncertain. We present a quantum mechanical first-principles study of the dynamical stability of FeH phases and their phonon densities of states at high pressure. Our free-energy calculations reveal a phonon-driven stabilization of dhcp FeH at low pressures, thus resolving the present contradiction between experimental observations and theoretical predictions. Calculations reveal a complex phase diagram for FeH under pressure with a dhcp -> hcp -> fcc sequence of structural transitions.
|
|
| 4. |
|
|
| 5. |
- Isaeva, E. I., et al.
(författare)
-
Ab initio phonon calculations for Ll(2) Ni3Al and B2NiAl
- 2004
-
Ingår i: Solid State Communications. - : Elsevier BV. - 0038-1098 .- 1879-2766. ; 129:12, s. 809-814
-
Tidskriftsartikel (refereegranskat)abstract
- The phonon spectra and phonon density of states of the Ni3Al and NiAl intermetallic compounds are calculated from first principles using the linear response method in conjunction with ultrasoft pseudopotentials. The calculated phonon dispersion curves are in good agreement with available experimental results from inelastic neutron scattering.
|
|
| 6. |
- Ponomareva, A., et al.
(författare)
-
Ab initio investigations of surface magnetism in V-Mo
- 2004
-
Ingår i: Journal of Magnetism and Magnetic Materials. - : Elsevier BV. - 0304-8853 .- 1873-4766. ; 272-276, s. 1198-1200
-
Tidskriftsartikel (refereegranskat)abstract
- Magnetic properties of the (0 0 1) surface of pure vanadium and disordered binary Mo-V alloys have been investigated from the first-principles by means of the LMTO-GF-CPA technique, the fixed spin moment method, and the direct exchange Monte-Carlo statistical mechanics simulations. The binary alloys, as well as pure constituent metals, are nonmagnetic in the bulk. However, we have shown that the (1 0 0) surface of uniformly random and segregated Mo-V alloys is magnetic. The magnetism of the V monolayer on the Mo(0 0 1) surface has also been studied. In particular, the surface relaxation effect has resulted in a reduction of the magnetic moments for V atoms, but the surface magnetism is still present in the system. Including of semi-core states as valence ones does not alter this conclusion.
|
|
| 7. |
|
|
| 8. |
|
|
| 9. |
- Vekilov, Y. K., et al.
(författare)
-
Diamagnetism in quasicrystals
- 2005
-
Ingår i: Solid State Communications. - : Elsevier BV. - 0038-1098 .- 1879-2766. ; 133, s. 473-
-
Tidskriftsartikel (refereegranskat)
|
|
| 10. |
- Vekilov, Y. K., et al.
(författare)
-
Ferromagnetism in quasicrystals : Symmetry aspects
- 2005
-
Ingår i: Journal of Experimental and Theoretical Physics. - : Pleiades Publishing Ltd. - 1063-7761 .- 1090-6509. ; 100, s. 1127-
-
Tidskriftsartikel (refereegranskat)
|
|
