Papers by Keyword: Interstitial

Abstract: We present results of defect formation energies and charge state thermodynamic transition levels of Mg and Te interstitials in MgTe wurzite structure. We use the generalized gradient approximation and local density approximation functionals in the framework of density functional theory for all calculations. The formation energies of the Mg and Te interstitials in MgTe for both the tetrahedral and hexagonal configurations were obtained. The Mg and Te interstitials in MgTe depending on the functional, introduced transition state levels that are either donor or acceptor within the band gap of the MgTe. The Te interstitial exhibit charge states controlled metastability, negative-U and DX centre properties. The Mg interstitial acts as deep or shallow donor and there is no evidence of acceptor levels found for the Mg interstitial.

Abstract: In this study, the effect of carbon addition the cast and rolled microstructures of Cantor alloy type FeCoCrNiMn high entropy alloys. Both as-cast FeCoCrNiMn and FeCoCrNiMnC_0.1 alloys have dendritic microstructure. Small particles, which may be associated carbon addition exist in the dendrite arms in FeCoCrNiMnC_0.1 alloy. After homogenization treatment at 1327K for 24 hrs., dendritic structure was completely eliminated after annealing. Dendritic structure was converted to the structure with elongated grains, especially for carbon added FeCoCrNiMnC_0.1. The development of elongated grains is associated with the direction of the primary arms in the dendritic structure. Carbides are segregated at the grain boundaries in FeCoCrNiMnC_0.1 alloy. It also appears that growth of grains is impeded by the segregation of carbides. It is apparent that the grain boundary precipitates are Cr-rich. Both the strength and ductility of FeCoCrNiMnC_0.1 increased over FeCoCrNiMn with the addition of 0.1 wt. % carbon. The increase of ductility in FeCoCrNiMnC_0.1 may be caused by the rapid hardening in FeCoCrNiMnC_0.1 due to dislocation-solute interaction.

Abstract: We present detailed calculations of formation and thermodynamics transition state energies of Mg_i and Se_i interstitial defects in MgSe using generalized gradient approximation (GGA) and local density approximation (LDA) functional in the frame work of density functional theory (DFT). For both LDA and GGA the formation energies of Mg_i and Se_i are relatively low in all the configurations. The most stable Se interstitial was the tetrahedral (T) configuration having lower formation energy than the decagonal (D) configuration. The Mg_i and Se_i defect introduced transition state levels that had either donor or acceptor levels within the band gap. Se_i acts as a donor or an acceptor and creates levels that were either deep or shallow depending on the configuration. Se_i exhibit negative-U properties and show charge states metastability in the D configuration. Mg_i acts as only shallow donor (+2/ + 1) in both T and D configurations, in addition we pointed out the role of Mg_ias electrically activating donor.

Abstract: Diffusion phenomena are of great importance in materials processing wherein atomic, molecular or ionic species are distributed within a phase or among different phases. Though the phenomenological equation describing the diffusion phenomena including the bulk flow arising out of diffusion in fluid and the phenomena of Kirkendall shift in substitutional solids are the same, these processes are often treated independently. Some discussion on this aspect is presented in the theoretical aspects of diffusion. Owing to the complexity of atomic interactions, prediction of diffusion coefficients in condensed systems from first principles may not be that reliable; Experimental determination of diffusion coefficients is essential. In the second section, some novel experimental techniques developed recently to measure diffusion coefficients in the solid state as well as liquid systems including those in slags are described. In the last section, two case studies on application of diffusion phenomena in process metallurgy are presented emphasizing the importance of these in metallurgical processing.

Abstract: One of the main aims of our work is to obtain general equations for the diffusion fluxes under strain that give the possibility for using these equations at low temperatures, as in this case the strain influence on the diffusion fluxes is manifested in maximal degree. Our approach takes into consideration that the strains can alter the surrounding atom configuration near the jumping atom and consequently the local magnitude of the activation barrier and a rate of atom jumps. The approach is derived under assumptions that the total energy depends on the pair distances only and the attempt frequencies are the same for all jumps. The rates of atom jumps in different directions define the flux density of the defects. Now we take into account that the strain tensor is different at the saddle point and at the rest atom position, that differentiates our approach from previous ones. As a result, general equations for the vacancy fluxes and impurity fluxes are obtained for fcc and bcc metals. These equations differ significantly from those obtained earlier.

Abstract: A Brief Sketch of Different Models for the Calculation of Defect Parameters in Metals and Alloys, Comparison of Data and Limitations Has Been Reviewed here; Especially Relaxations due to a Vacancy Type of Point Defect, its Formation, Migration, Activation Energies and Related other Parameters Based upon the Present Experimental Status. the Models Reviewed Are the Bond Model, Continuum Model, Semi-Discrete Model, Jellium Model, Thermodynamic Model, Lattice Statics Model, Atomistic Continuum Model and Pseudopotential Model. the Main Thrust Concerns the Last Model. the Taylor, Vashishta and Singwi, Harrison, Kleinmann and King and Kutler Form of Exchange and Correlation Function Are Almost Similar, Give Moderate Results and May Be Trusted for Better Results.

Abstract: The mechanical properties of metals with a body-centered cubic (bcc) structure, such as Nb, Ta, V, and their alloys, are modified with the introduction of interstitial impurities, such as O, N, C, or H. These metals can dissolve great amounts of O and N, for example, to form solid solutions. The interstitial solute atoms (ISA) in metals with a bcc structure occupy octahedral sites and cause local distortion with tetragonal symmetry. So ISA in these metals forms an elastic dipole that can align along one of the three cubic axis of the crystal. In the present paper, the torsion pendulum technique was employed for the investigation of various interactions among the metallic matrix and different interstitial solutes in the Nb-46wt%Ti alloy. From the relaxation spectra, we obtained the diffusion coefficients, pre-exponential factors, and activation energies for nitrogen in the Nb-46wt%Ti alloy.

Abstract: Titanium alloys are favorable implant materials for orthopedic applications, due to their desirable properties such as good corrosion resistance, low elasticity modulus, and excellent biocompatibility. The research on titanium alloys is concentrated in the β type, as the Ti-20Mo alloys and the addition of interstitial elements in these metals cause changes in their mechanical properties. The mechanical spectroscopy measurements have been frequently used in order to verify the behavior of these interstitials atoms in metallic alloys. This paper presents the study of oxygen diffusion in Ti-20Mo alloys using mechanical spectroscopy measurements. A thermally activated relaxation structure was observed in the sample after oxygen doping. It was associated with the interstitial diffusion of oxygen atoms in a solid solution in the alloy. The diffusion coefficient for the oxygen diffusion in the alloy was obtained by the frequency dependence of the peak temperature and by using a simple mathematical treatment of the relaxation structure and the Arrhenius law.

Abstract: Evolution of a molybdenum system containing self-interstitials and vacancies was studied by molecular dynamics simulation using a new molybdenum interatomic potential. The potential was parameterized by using formation and migration energies of the defects. Clustering and annihilation of the defects were investigated in terms of the defect concentration changes during the calculation. The rate constants were evaluated and compared with the diffusion coefficients. Also investigated was the influence of one-dimensional diffusion on kinetics, as well as the effects of temperature and defect concentrations on the reaction rates.

Abstract: Morphology and mechanical resonse of copper nanoparticles with defects have been simulated by means of molecular dynamics simulation. The embedded atom method potential for copper was used to express the interaction of atoms. Four types of model samples were prepared and about 37,000 atoms were contained in each sample. Two of them are cubic shape with {100} surfaces, in which vacancies or interstitials are introduced. The other two samples are once melted and solidified particles with nearly spherical surfaces. The atomic structure is controlled by cooling rate, and crystalline and amorphous structures are realized. Shear and tetragonal strains are applied to the samples and stress-strain relations for the samples are derived. Mechanical damping and internal friction were evaluated from the free decaying oscillations by releasing static strains.