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.

Lattice Dynamics of CrW Dilute Alloy Using Modified Embedded Atom Method Potential

A modified embedded atom method (MEAM) has been used to study the lattice dynamics and vibrational properties of CrW alloy. Using the MEAM potential the force-constants up to second neighbours for pure Cr and its dilute alloy with small concentration of W as substitutional impurity are calculated. The Phonon dispersions for dilute CrW alloy at 0.3%, 0.8% and 1.6 % concentration of W substitutional impurity have been computed and the obtained results are compared with the available experimental data. We have obtained a very good agreement with the experimentally measured results of phonon dispersions. With the application of obtained force-constants from MEAM potential, the local vibrational density of states in ideal crystal and its alloys using Green’s function method has been calculated. On the basis of the results of local vibrational density of states, the condition of resonance modes has been investigated. Using the calculated vibrational local density of states, the mean square thermal displacements of impurity atoms in CrW alloys are also calculated.

Chromium doped GeTe for low-power-consumption phase change memory

Phase change memory has gained increasing attention as an important candidate for future memory devices. The improvement in the performance of phase change materials by doping with various materials has been widely investigated. However, many doped elements tend to spontaneously accumulate at the grain boundaries during the crystallization process. In the present, the structure and phase change properties of Cr doped GeTe is investigated. Owing to the Cr lower electronegativity, stable Cr-Ge and Cr-Te bonds will be formed and change the local bonding environment of the Cr-doped GeTe. It is found that Cr atoms serve as a substitutional impurity and no other content separates out from the primary GeTe phase. The increased grain boundaries provide phonon and electron scattering centers, lead to a decreased thermal and electrical conductivity. As the result, the energy-inexpensive operation process based on Cr doped GeTe device has been achieved.

Short-Range Order in Fe-Cr Alloys: Lattice Monte Carlo Modelling

Short-range order in Fe–Cr alloys is investigated by Monte Carlo method. The modelling was performed by Metropolis algorithm using the LAMMPS software package. Modelling results were analyzed by the visualization and data analysis package Ovito. The model of the alloys supposed that the lattice structure was fixed and interaction exists between the first and the second neighbours. The Fe–Cr interaction was established with the use of interatomic interaction potential Abell–Brenner–Tersoff (ABOP). Different concentrations of substitutional impurity of chromium in iron were investigated, viz. 5–50 at. %. The energy of mixing in the Fe–Cr system was calculated for various concentrations of substitutional impurity. Calculation showed that the chosen interaction potential reproduces correctly the changes of the sign of the energy of mixing as a function of Cr concentration. When applied in Monte Carlo kinetic modelling the potential predicts correctly the immiscibility of initially chaotic Fe–Cr alloys as a function of Cr content. The Cowley short-range order parameter is determined that is used for quantitative estimation of the degree of ordering. A strong tendency towards ordering in Cr distribution is observed at low concentrations which is exhibited by negative values of short-range order parameters, in accordance with the experiment.

Behavior of the Energy Spectrum and Electric Conduction of Doped Graphene

We consider the effect of atomic impurities on the energy spectrum and electrical conductance of graphene. As is known, the ordering of atomic impurities at the nodes of a crystal lattice modifies the graphene spectrum of energy, yielding a gap in it. Assuming a Fermi level within the gap domain, the electrical conductance diverges at the ordering of graphene. Hence, we can conclude about the presence of a metal–dielectric transition. On the other hand, for a Fermi level occurring outside of the gap, we see an increase in the electrical conductance as a function of the order parameter. The analytic formulas obtained in the Lifshitz one-electron strong-coupling model, describing the one-electron states of graphene doped with substitutional impurity atoms in the limiting case of weak scattering, are compared to the results of numerical calculations. To determine the dependence of the energy spectrum and electrical conductance on the order parameter, we consider both the limiting case of weak scattering and the case of finite scattering potential. The contributions of the scattering of electrons on a vapor of atoms to the density of states and the electrical conductance of graphene with an admixture of interstitial atoms are studied within numerical methods. It is shown that an increase in the electrical conductance with the order parameter is a result of both the growth of the density of states at the Fermi level and the time of relaxation of electron states. We have demonstrated the presence of a domain of localized extrinsic states on the edges of the energy gap arising at the ordering of atoms of the admixture. If the Fermi level falls in the indicated spectral regions, the electrical conductance of graphene is significantly affected by the scattering of electrons on clusters of two or more atoms, and the approximation of coherent potential fails in this case.

Electronic characteristics of CdS quantum dots with defects

Using the density functional theory and the generalized gradient approximation, we calculated the atomic structure, the density of electronic states, and the optical absorption spectra of CdS quantum dots containing intrinsic defects — a cadmium vacancy VCd and an interstitial sulfur atom SI, and substitutional impurities — zinc and copper in place of the atom cadmium — ZnCd and CuCd, respectively. The calculations were performed for the Cd33S33 cluster corresponding to the so-called “magic” size of the quantum dot. This size has a minimum of dangling bonds at the surface and allows the using of such a cluster without the passivation. The structural relaxation during the formation of such defects and the distribution of the wave function of the state corresponding to the top of the valence band are analyzed in details. It has been shown that the cadmium vacancy forms local states in the band gap of CdS nanocrystals, and can serve as centers of radiative recombination. Other defects form energy levels in the depths of the valence band or near its top, but whose energy positions do not correspond to the band maxima in the experimental photoluminescence spectra of CdS quantum dots, both undoped and doped with zinc. The calculated optical absorption spectra demonstrate a strong peak in the region of fundamental absorption of CdS for a cluster containing a substitutional impurity of CuCd, in contrast to other systems where no such peaks are observed. In addition, the replacement of the cadmium atom with copper leads to a decrease in the number of chemical bonds to three and, accordingly, to the largest relaxation among the systems studied. This feature is caused by the crystal structure inhomogeneity of copper sulfide CuxS, which, depending on stoichiometry, can be either a semiconductor or a metal.