Papers by Keyword: Self-Diffusion

Abstract: We review the results of our Monte Carlo simulation studies carried out within the past two decades in the area of atomic-migration-controlled phenomena in intermetallic compounds. The review aims at showing the high potential of Monte Carlo methods in modelling both the equilibrium states of the systems and the kinetics of the running processes. We focus on three particular problems: (i) the atomistic origin of the complexity of the ‘order-order’ relaxations in γ’-Ni₃Al; (ii) surface-induced ordering phenomena in γ-FePt and (iii) ‘order—order’ kinetics and self-diffusion in the ‘triple-defect’ β-NiAl. The latter investigation demonstrated how diverse Monte Carlo techniques may be used to model the phenomena where equilibrium thermodynamics interplays and competes with kinetic effects.

Abstract: In this present study, molecular dynamics simulation of creep for ultrafine grain NC Ni specimens with different grain sizes have been carried out under a constant 1 GPa applied load for various creep temperatures to study the dependence of grain growth on creep temperature and grain size during creep process and its influence on creep properties. It is observed that the extent of grain growth in ultrafine grain NC Ni during creep deformation process is more if creep in creep temperature is higher. A noteworthy anomaly, that is NC Ni with smaller grain exhibits better creep property compared to NC Ni with larger grain, is observed in case of higher creep temperatures (i.e. around or greater than 1400K).

Abstract: High entropy alloys (HEAs) are considered as a novel class of materials with a large number of components (five and more) available in equiatomic or nearly equatomic proportions. One of the characteristic properties of HEAs was believed to be so-called 'sluggish' diffusion that should be crucial for intended high-temperature technological applications. The faith on this myth instead of rigorous experimental analysis played such a dominant role that the first set of data on interdi usion, in fact based on an improper analysis, were cited in hundreds of articles to state the presence of sluggishness of di usion rates in high entropy alloys.

Abstract: Elemental semiconductors play an important role in high-technology equipment used in industry and everyday life. The first transistors were made in the 1950ies of germanium. Later silicon took over because its electronic band-gap is larger. Nowadays, germanium is the base material mainly for γ-radiation detectors. Silicon is the most important semiconductor for the fabrication of solid-state electronic devices (memory chips, processors chips, ...) in computers, cellphones, smartphones. Silicon is also important for photovoltaic devices of energy production.Diffusion is a key process in the fabrication of semiconductor devices. This chapter deals with diffusion and point defects in silicon and germanium. It aims at making the reader familiar with the present understanding rather than painstakingly presenting all diffusion data available a good deal of which may be found in a data collection by Stolwijk and Bracht [1], in the author’s textbook [2], and in recent review papers by Bracht [3, 4]. We mainly review self-diffusion, diffusion of doping elements, oxygen diffusion, and diffusion modes of hybrid foreign elements in elemental semiconductors.Self-diffusion in elemental semiconductors is a very slow process compared to metals. One of the reasons is that the equilibrium concentrations of vacancies and self-interstitials are low. In contrast to metals, point defects in semiconductors exist in neutral and in charged states. The concentrations of charged point defects are therefore affected by doping [2 - 4].

Abstract: In this Chapter, we review knowledge about diffusion in quasi-crystalline alloys (quasicrystals). In Section 1 we first remind the reader of some major aspects of the quasi-crystalline state and in Section 2 we introduce phase diagrams with quasi-crystalline phases, for which detailed diffusion studies are available. We mention in Section 3 the more common experimental methods for diffusion studies. The diffusive motion of atoms in quasi-crystalline alloys can be studied by the same techniques used for crystalline metallic alloys and intermetallics – measurements of radiotracer diffusion and diffusion of stable isotopes and solute atoms by SIMS profiling. The best-studied quasi-crystalline alloys are icosahedral AlPdMn, icosahedral ZnMgRE (RE = rare earth metal), and decagonal AlNiCo. The major diffusion results for these quasicrystals are reviewed in Sections 4, 5, and 6. Section 7 is devoted to the pressure dependence of diffusion in quasicrystals and to a comparison of the activation volumes with those of crystalline metals. Positron annihilation studies are also mentioned, which together with activation volumes for diffusion strongly favour a vacancy mechanism in quasicrystals. The major results and conclusions are summarized in Section 8.

Abstract: In this study, mass transport properties of liquid Cu-Ag alloys are investigated over wide temperature and composition ranges. The calculations are performed within the framework of the Green-Kubo (GK) formalism by using equilibrium molecular dynamics (MD) simulations along with one of the most reliable embedded-atom method potentials for this system developed by [P. Williams et al.: Modell. Simul. Mater. Sci. Eng. vol. 14 (2006), p. 817]. The approach employed allows for evaluation of the components’ self-diffusion coefficients as well as the phenomenological coefficient for mass transport Lcc. The results obtained in this study can be used to predict the kinetics of solidification of real liquid Cu-Ag alloys.

Abstract: Self-and chemical diffusion coefficients are reported for molten Al-Ag on the Al-rich side of the phase diagram for Ag concentrations of up to 45at% and for pure liquid Ag. Temperature dependent Ag self-diffusion coefficients were obtained using quasi-elastic neutron scattering. Chemical diffusion coefficients were measured in situ by means of X-ray radiography of a long-capillary furnace. A detailed error analysis for the long-capillary experiments is reported. It is shown that perturbing effects can be detected and that accurate chemical diffusion coefficients can be measured with high precision. It is demonstrated based on Al-Ag20at% that the Darken equation appears to be valid for this system with a thermodynamic factor lower than unity. Furthermore, in Al-Ag it appears that Ag self-diffusion for small Ag concentrations is faster than Al-self-diffusion in liquid Al. This contrasts with observations made for other Al-based melts like Al-Ni and Al-Cu.

Abstract: We present experiments based on neutron reflectometry in combination with ²⁹Si/^natSi isotope multilayers in order to investigate the self-diffusion in amorphous silicon. Such experiments allow the detection of diffusion processes in the amorphous state on length scales below 10 nm. First results at 650 °C show a continuous decrease of the artificial Bragg peak produced by the multilayer, corresponding to a diffusivity of (1.1 ± 0.4) x 10^-20 m²/s on a length scale of 2 - 7 nm. The diffusivity is not time-dependent for annealing times between 3 min and 1 h. Compared to recent measurements in silicon single crystals by the same method, the diffusivity is higher by a factor of about 10⁵.

Abstract: The diffusion of lithium in amorphous lithium niobate layers is studied as a function of temperature between 293 and 423 K. About 800 nm thick amorphous ⁷LiNbO₃ layers were deposited on sapphire substrates by ion-beam sputtering. As a tracer source about 20 nm thin ⁶LiNbO₃ layers were sputtered on top. Isotope depth profile analysis is done by secondary ion mass spectrometry. Compared are amorphous samples which show a ratio of Li : Nb < 1 (Li-poor) and of Li : Nb > 1 (Li-rich) close to the stoichiometric composition of Li : Nb = 1 for crystalline LiNbO₃. The results reveal that the diffusivities of both types of samples obey the Arrhenius law with an activation enthalpy of 0.70 eV and 0.83 eV, respectively. The diffusivities of the sample containing a higher amount of Li are lower by a factor of about two to ten. This demonstrates that variation of the Li content in amorphous samples over the stability range of the crystalline LiNbO₃ phase has only a modest influence on diffusivities and activation enthalpies.

Abstract: Silicide growth via reaction between a metallic film and a Si substrate has been well documented. In general, atomic transport kinetic during the growth of silicides is considered to be the same as during equilibrium diffusion, despite the reaction and its possible injection of point-defects in the two phases on each side of the interface. To date, the main studies aiming to investigate atomic transport during silicide growth used immobile markers in order to determine which element diffuses the fastest during growth and in which proportion. The quantitative measurements of effective diffusion coefficients during growth was also performed using Deal-and-Groove-type of models, however, these effective coefficients are in general not in agreement with the interdiffusion coefficients calculated using the equilibrium diffusion coefficients measured during diffusion experiments. In general, atomic transport kinetic measurements during growth and without growth are performed using different types of samples for experimental reasons. In this paper, we discuss the possible use of ultrahigh vacuum in situ Auger electron spectroscopy in order to measure the effective diffusion coefficient during growth, as well as the equilibrium self-diffusion coefficients, in the same samples, in the same experimental conditions. The first results on the Pd-Si system show that atomic transport during Pd₂Si growth is several orders of magnitude faster than at equilibrium without interfacial reaction.