arXiv subjects

K. D. Belashchenko

Publications and source records attributed to K. D. Belashchenko.

59 records · Page 4Linked to original sources

arXiv2001

Kinetics of formation of twinned structures under L1_0 type orderings in alloys

The earlier-developed master equation approach and kinetic cluster methods are applied to study kinetics of L1_0 type orderings in alloys, including the formation of twinned structures characteristic of cubic-tetragonal-type phase transitions. A microscopical model of interatomic deformational interactions is suggested which generalizes a similar model of Khachaturyan for dilute alloys to the physically interesting case of concentrated alloys. The model is used to simulate A1->L1_0 transformations after a quench of an alloy from the disordered A1 phase to the single-phase L1_0 state for a number of alloy models with different chemical interactions, temperatures, concentrations, and tetragonal distortions. We find a number of peculiar features in both transient microstructures and transformation kinetics, many of them agreeng well with experimental data. The simulations also demonstrate a phenomenon of an interaction-dependent alignment of antiphase boundaries in nearly-equilibrium twinned bands which seems to be observed in some experiments.

cond-mat.mtrl-sci↗

arXiv2001

Electronic Structure, Bonding and Optical Spectrum of MgB2

This paper contains both recently published and original results concerning the electronic structure, bonding and relevant properties of (Mg-Al)B2. We analyse the electronic structure formation of bulk and surface states, study the nuclear spin-lattice relaxation rates, compare the theoretical and experimental estimates of the density of states at the Fermi level, and review the electron-phonon coupling calculations. The analysis of optical properties of MgB2 and AlB2 is also provided.

cond-mat.supr-con↗

arXiv2001

Anisotropy of p states and 11B nuclear spin-lattice relaxation in (Mg,Al)B2

We calculated the nuclear spin-lattice relaxation rate in the (Mg,Al)B2 system and found that the orbital relaxation mechanism dominates over the dipolar and Fermi-contact mechanisms in MgB2, whereas in AlB2 due to a smaller density of states and strong anisotropy of boron p orbitals the relaxation is completely determined by Fermi-contact interaction. The results for MgB2 are compared with existing experimental data, whereas our results for the doped alloy and AlB2 can be used in future experiments to verify the theoretical predictions about the electronic structure of this system.

cond-mat.supr-con↗

arXiv2001

Superconductivity of metallic boron in MgB_2

Boron in MgB_2 forms layers of honeycomb lattices with magnesium as a space filler. Band structure calculations indicate that Mg is substantially ionized, and the bands at the Fermi level derive mainly from B orbitals. Strong bonding with an ionic component and considerable metallic density of states yield a sizeable electron-phonon coupling. Using the rigid atomic sphere approximation and an analogy to Al, we estimate the coupling constant lambda to be of order 1. Together with high phonon frequencies, which we estimate via zone-center frozen phonon calculations to be between 300 and 700 cm^-1, this produces a high critical temperature, consistent with recent experiments reporting Tc=39 K (J. Akimitsu et al., to be published). Thus MgB_2 can be viewed as an analog of the long sought, but still hypothetical, superconducting metallic hydrogen.

cond-mat.supr-con↗

arXiv2001

Nature of bonding and electronic structure in MgB2, a boron intercalation superconductor

Chemical bonding and electronic structure of MgB2, a boron-based newly discovered superconductor, is studied using self-consistent band structure techniques. Analysis of the transformation of the band structure for the hypothetical series of graphite - primitive graphite - primitive graphite-like boron - intercalated boron, shows that the band structure of MgB2 is graphite-like, with pi-bands falling deeper than in ordinary graphite. These bands possess a typically delocalized and metallic, as opposed to covalent, character. The in-plane sigma-bands retain their 2D covalent character, but exhibit a metallic hole-type conductivity. The coexistence of 2D covalent in-plane and 3D metallic-type interlayer conducting bands is a peculiar feature of MgB2. We analyze the 2D and 3D features of the band structure of MgB2 and related compounds, and their contributions to conductivity.

cond-mat↗