Polarons and molecules in a mixed-dimensional Fermi gas

We address the problem of a single impurity atom moving in a two-dimensional (2D) layer immersed in a 3D Fermi gas. Using a variational approach, we show that in this mixed-dimensional (MD) system, there is a transition between polaron and molecule ground states, similar to the case of pure 3D. Moreover, we find that the attractive polaron energy in MD is higher than that in 3D, while molecular energy in MD is lower than that in 3D, which leads to a shift of the critical interaction strength of transition. Further analysis shows that the energy difference between 3D and MD systems is attributed to the increment of the effective mass of the impurity, which is induced by the spatial constraint on the impurity.

Molecular Dynamics Study of Interaction of Carbon, Nitrogen, and Oxygen Impurity Atoms with Self-Interstitial Atoms in Nickel, Silver and Aluminum

The interaction of impurity atoms of carbon, nitrogen, and oxygen with self-interstitial atoms in FCC metals like nickel, silver, and aluminum is studied using the molecular dynamics method. It is found that the self-interstitial atom migration in the crystal lattice follows two mechanisms: dumbbell and crowdion. In this case, the first mechanism that includes one interatomic distance displacement and the rotation of the <001> dumbbell is characterized by broken paths of atomic migration. The second mechanism is described by straight paths along the close-packed directions <011> in the crystal. The binding energies between impurity atoms and selfinterstitial atoms in Ni, Ag, and Al are calculated in the paper. It is shown that impurity atoms are effective “traps” for interstitial atoms that migrate relatively quickly in a crystal. During the interaction of an interstitial and an impurity atom, the interstitial atom forms a dumbbell configuration with an axis along the <001> direction, and the impurity atom is located in the nearest octahedral pore. It is found that the mobility of interstitial atoms is significantly reduced due to the presence of impurities in the metal. The introduction of 10 % impurity atoms leads to a severalfold increase in the migration energy of interstitial atoms. At the same time, the contribution of the crowdion mechanism is noticeably reduced while the dumbbell mechanism contribution is increased.

Diffusion mechanism in cutting Ni-based alloy containing γ′ phase (Ni3Al) with CBN tool based on MD simulation

Ni-based alloys are widely used in aerospace because of their high strength and high temperature oxidation resistance. CBN tool is suitable for precision machining of Ni-based alloy. Diffusion wear is an important wear form of CBN tool in the process of cutting Ni-based alloy. Therefore, it is of great significance to study the diffusion phenomenon in the process of cutting Ni-based alloy with CBN tool. In this paper, the cutting model of Ni-based alloy containing γ′ phase (Ni3Al) with CBN tool is established based on the molecular dynamics (MD) simulation method. The self diffusion activation energy of all kinds of atoms in the workpiece and the formation energy of several point defects in the tool are calculated, so as to study in depth the atom diffusion mechanism according to the simulation results. The results show that the atoms in the crystal boundary of the workpiece are the most easily diffused, followed by the atoms in the phase boundary, and the atoms in the lattice are the most difficult to diffuse. When the workpiece atoms diffuse into the tool, it is easier to diffuse into the tool grain boundary than to form interstitial impurity atoms or displacement impurity atoms. It is more difficult to form the substitutional impurity atom than to form the interstitial impurity atom.

Surface-Kinetics-Limited Ostwald Ripening of Spherical Precipitates at Grain Boundaries

Ostwald ripening of sufficiently large (usually macroscopic) precipitates is the late stage of the diffusion decomposition of a supersaturated solid solution, occurring through the formation of fluctuations and subsequent growth of centers (nuclei) of a new phase. The paper describes a theoretical study of the Ostwald ripening of spherical precipitates of a newly formed phase at the grain boundary of finite thickness with the diffusion of impurity atoms from the grain interior to the grain boundary considered. The precipitate growth is assumed to be limited by the kinetics of impurity atom imbedding into the precipitate rather than by the impurity atom diffusion inside the grain boundary. The speed of diffusion growth of spherical precipitate located on the grain boundary is found. A system of equations which describes surface-kinetics-limited growth of Oswald ripening of spherical precipitates on the grain boundary is formulated. This system consists of the equation of growth rate of the precipitate, the kinetic equation for the precipitates size distribution function which is normalized by the precipitates density, and the equation of the balance of matter in the system (the law of conservation of matter). The law of conservation of matter takes into account the atoms of impurities which are in solid solutions of the grain boundary and the body of the grain as well as in the precipitates which is the specifics of our problem. The asymptotic time dependences are found for the average and critical precipitate radius, supersaturation of solid solution of impurity atoms in the grain boundary, precipitate size distribution function, precipitate density, and for the factor of grain boundary filling with precipitates (the area covered by the precipitates per unit area of the grain boundary) and the total number of impurity atoms in precipitates. The factor of grain boundary filling with precipitates is a characteristic of the two-dimensional Ostwald ripening problem. A discussion of the limits of validity of obtained results is given.