Distribution of silicon over sublattices in semiconducting A3B5 compounds

The stable site of Si substitutional impurities in GaAs and AlAs at T=0 K is determined on the basis of an analysis of the energy of solution of silicon, and of the energies of formation of intrinsic defects and the reaction energies of their interaction obtained by calculating the total energy of the disordered compounds. These calculations indicate that amphotericity and vacancies have an effect on the distribution of Si. At low Si concentrations, Si in GaAs is located on the sublattice of the group III element, and in AlAs, on the sublattice of the group V element. Fiz. Tverd. Tela (St. Petersburg) 39, 264–266 (February 1997)     

Determination of the surface potential of a dielectric layer on a target bombarded by an ion beam

The electric field at the surface of a charge spot created by an ion beam on a dielectric coating of a target is calculated. An expression is obtained which relates the surface potential of the insulator to the potential of the collector corresponding to saturation of the collector secondary-electron current. It permits determination of the potential drop across the oxide layer of a cold cathode without introducing complications in the construction of the experimental apparatus. Zh. Tekh. Fiz. 68, 126–128 (September 1998)     

Kinetics of Early Decomposition Stages in Diluted bcc Fe–Сu–Ni–Al Alloy: MC+MD Simulation

Physics of the Solid State - A combined approach including the Monte Carlo and molecular-dynamics simulation, decomposition kinetics and segregation formation in the multicomponent low-alloy...     

Effect of temperature on the elastic anisotropy of pure Fe and Fe0.9Cr0.1 random alloy

The elastic properties of pure iron and substitutionally disordered 10 at.?% Cr Fe-Cr alloy are investigated as a function of temperature by using first-principles electronic-structure calculations by the exact muffin-tin orbitals method. The temperature effects on the elastic properties are included via the electronic, magnetic, and lattice expansion contributions. We show that the degree of magnetic order in both pure iron and Fe(90)Cr(10) alloy mainly determines the dramatic change of the elastic anisotropy of these materials at elevated temperatures. The effect of lattice expansion is found to be secondary but also very important for quantitative modeling.     

Theoretical analysis of impurity distributions in crystalline silicon

Calculations of the total energy of oxygen and carbon impurities in silicon at T=0 K are presented. The equilibrium position of point defects is determined for low (10⁻³–10⁻² at. %) concentrations. Fiz. Tverd. Tela (St. Petersburg) 39, 2001–2002 (November 1997)     

Electronic topological transitions and phase stability in the fcc Al-Zn alloys

We report on a detailed investigation of the phase equilibria and the Fermi surface in the Al-Zn system. Our calculation are based on the density functional theory and we use the linear muffin-tin orbital method and the Green's function technique. The calculated free energies of alloy formation exhibit the existence of a miscibility gap between the alloys containing approximately 10 and 55 at.% of Zn, in agreement with the phase diagram of the Al-Zn system. Seven electronic topological transitions (ETT) were found in Al-Zn system within the stability range of the fcc solid solution. A relation between these ETT and the phase stability of the fcc Al-Zn solid solutions is established. We show that extremum points on the concentration dependencies of the thermodynamic properties of Al-Zn alloys can be explained by band-filling effects. Received 6 February 2002 Published online 19 November 2002     

Magnetic percolation in diluted magnetic semiconductors

We demonstrate that the magnetic properties of diluted magnetic semiconductors are dominated by short ranged interatomic exchange interactions that have a strong directional dependence. By combining first principles calculations of interatomic exchange interactions with a classical Heisenberg model and Monte Carlo simulations, we reproduce the observed critical temperatures of a broad range of diluted magnetic semiconductors. We also show that agreement between theory and experiment is obtained only when the magnetic atoms are randomly positioned. This suggests that the ordering of diluted magnetic semiconductors is heavily influenced by magnetic percolation, and that the measured critical temperatures should be very sensitive to details in the sample preparation, in agreement with observations.     

Decomposition kinetics in Fe–Cu dilute alloys. Monte Carlo simulation using concentration-dependent interactions

A generalization of the statistical (Monte Carlo) simulation technique for determining the structure of alloys is proposed. It takes into account the dependence of effective interactions between the atoms of a dissolved chemical element on their local concentration. Using the ab initio parametrization of the model, the decomposition of the bcc Fe–Cu alloy accompanied by the formation of Cu nanoprecipitates is studied. It is shown that the concentration dependence of effective interactions significantly affects the decomposition kinetics by displacing its onset to longer times in agreement with the experiment.     

Monte Carlo simulation of the kinetics of decomposition and the formation of precipitates at grain boundaries of the general type in dilute BCC Fe–Cu alloys

The kinetics of decomposition of a polycrystalline Fe–Cu alloy and the formation of precipitates at the grain boundaries of the material have been investigated theoretically using the atomistic simulation on different time scales by (i) the Monte Carlo method implementing the diffusion redistribution of Cu atoms and (ii) the molecular dynamics method providing the atomic relaxation of the crystal lattice. It has been shown that, for a small grain size (D ~ 10 nm), the decomposition in the bulk of the grain is suppressed, whereas the copper-enriched precipitates coherently bound to the matrix are predominantly formed at the grain boundaries of the material. The size and composition of the precipitates depend significantly on the type of grain boundaries: small precipitates (1.2–1.4 nm) have the average composition of Fe–40 at % Cu and arise in the vicinity of low-angle grain boundaries, while larger precipitates that have sizes of up to 4 nm and the average composition of Fe–60 at % Cu are formed near grain boundaries of the general type and triple junctions.