Papers by Keyword: Diffusion

Abstract: Kinetic Monte Carlo simulations are a useful tool to predict and analyze the ionic conductivity in crystalline materials. We present here the basic functionalities and capabilities of our recently published Monte Carlo software for solid state ionics called MOCASSIN, exemplified by simulations of several model systems and real materials. We address the simulation of tracer correlation factors for various structures, the correlation in systems with complex migration mechanisms like interstitialcy or vehicle transport, and the impact of defect interactions on ionic conductivity. Simulations of real materials include a review of oxygen vacancy migration in doped ceria, oxygen interstitial migration in La-rich melilites, and proton conduction in acceptor doped fully hydrated barium zirconate. The results reveal the impact of defect interactions on the ionic conductivity and the importance of the defect distribution. Combinations of these effects can lead to unexpected transport behavior in solid state ionic materials, especially for multiple mobile species. Kinetic Monte Carlo simulations are therefore useful to interpret experimental data which shows unexpected behavior regarding the dependence on temperature and composition.

Abstract: Electric corrosion of aluminium and copper is investigated experimentally. It is found that the electric corrosion of copper is higher than the electric corrosion of aluminium. It is also clarified that the intrinsic diffusion coefficient of Cu is higher than the intrinsic diffusion coefficient of Al in each phase, so inert markers move to Cu. Copper has a higher electric conductivity, higher thermal conduction, and lower material cost than gold, so it is possible to use Cu instead of Au for wire bonding in microelectronics packaging, because the thin Al pad (1.2 μm thickness) can prevent gold and copper corrosion. Intermetallics disappearance and Kirkendall shift rates calculation methods are proposed. Methods involve mass conservation law and concentration profiles change during mutual diffusion. Intermetallics disappearance and Kirkendall shift rates in Al-Cu (Al is thin layer on Cu), Cu-Al (Cu is thin layer on Al), Al-Au, Zn-Cu, and Cu-Sn systems are analyzed theoretically using literature experimental data. Diffusion activation energies and pre-exponential coefficients for Cu-Sn system were calculated combining literature experimental results.

Abstract: The occurrence of flow pattern can be predicted based on constructal law. Scale analysis is a method for deriving the essential information based on the basic principles of fluid flow and heat transfer. It provides order-of-magnitudes but also the form of the functions that describe the quantities understudy. In flow systems, patterns (configuration, design, architecture) arise from competition between competing trends, at least two modes of transport or locomotion: slow (diffusion, walk, etc.) and fast (streams, run, etc.). Optimal patterns mean the best flow access and the best balance between these trends. The study presented here follows from the scale analysis together with constructal and, is illustrated by examples from simple water heating to human locomotion.

Abstract: Interdiffusion in Ni-base superalloy CMSX-4 and alloys related to CMSX-4 was investigated at the temperature 1288 °C, which is 8 °C above the γ’-solvus temperature of this superalloy, 1280 °C. This temperature is of a special interest because it is a temperature of hot isostatic pressing applied to CMSX-4 and modeling of this process needs verified diffusion data for this specific temperature. Various diffusion couples were assembled from the investigated alloys, annealed at 1288 °C and studied by electron probe microanalysis. So far as the annealing temperature was higher than the γ’-solvus temperature of CMSX-4 and other investigated alloys have no strengthening γ’-phase, interdiffusion occurred in the fcc solid solutions of nickel. It was found that in the case when the γ’-forming and γ-stabilizing elements diffuse in the same direction (towards nickel) the diffusion rate accelerates, but when they diffuse in the opposite directions (counter diffusion) it slows down. Such an interdiffusion behavior is in agreement with the results predicted with diffusion simulation software Dictra.

Abstract: The pipeline steels which are used for transportation of natural gas and crude oil suffer from hydrogen damage at their internal as well as external surfaces. The internal surfaces of pipelines are generally affected due to hydrogen induced cracking and the external surfaces due to the soil environmental conditions which cause stress corrosion cracking. In the present investigation, the electrochemical corrosion behavior of X70 pipeline steel was studied in sour environment and near neutral soil environment. To assess the mechanism of hydrogen damage in steel, electrochemical hydrogen charging and permeation techniques were used to characterize the hydrogen distribution, trapping and its diffusion in X70 pipeline steel. It has been found that corrosion behavior of pipeline steel in the sour environment is higher than the near neutral soil solution. From the hydrogen permeation study it is established that the hydrogen permeation rate increases with the square root of the charging current density, and the increase of hydrogen flux is directly proportional to the subsurface hydrogen concentration.

Abstract: Modern advanced high strength steels (AHSS) for the automotive sector often contain retained austenite which promotes remarkable combinations of strength and ductility. These high strength steels may however be subject to a risk of hydrogen embrittlement. For the current contribution, hydrogen trapping and embrittlement behaviour were investigated in AHSS compositions having different levels of retained austenite. Hydrogen permeation tests revealed that hydrogen diffusion was slower for increased levels of retained austenite, being controlled most likely by reversible trapping at austenite-matrix interfaces. External hydrogen embrittlement tests via step loading also revealed that resistance to hydrogen was lower for increased levels of retained austenite. It was suggested that during step loading the hydrogen accumulated at austenite-matrix interfaces, leading to cracking when the applied stress was high enough.

Abstract: Moisture and water transport in clay bricks are essential contributing factors towards brick decay in buildings. Experimental work is reported comparing water absorption and porosity of handmade and solid fired clay bricks from Paraguay. Their respective porosities were estimated by gravimetric test and, their pore distribution, degree of anisotropy and morphology were examined by SEM. Although it was found that both samples have a common composition (XRD), a higher degree of porosity was found in handmade bricks, which also absorb water at a higher rate accelerating the decay process. Experimental data is reported on the exponential kinetics behavior of water absorption similar to the one observed in capillary tubes, but with an additional diffusive process. A phenomenological model is proposed for water absorption in both types of bricks which compared with the standard model of water absorption available in the literature, produces a better representation of the experimental data.

Abstract: The clarification of the degree of ionic dissociation occurring in liquid-electrolyte systems such as those used in current lithium-ion batteries is important from both, fundamental and application points of views. In the present study, based on the bond strength–coordination number fluctuation (BSCNF) model proposed by the authors, we consider the relation between the ionic diffusion and dissociation in room-temperature ionic liquids. Specifically, we show firstly, that the molar conductivity Λ is well correlated with the degree of molecular cooperativity N_B defined by the BSCNF model. This correlation enables to connect the cooperativity with the degree of ionic dissociation in ionic liquids. Through the comparison between the ionic diffusion coefficients and the molar conductivity, we discuss on a possible relation between these quantities.

Abstract: Physical and mechanical properties differences between aluminum and steel, especially melting points, make them unable to be welded easily. Moreover, a hard and brittle intermetallic compound (IMC) is always formed at the interface of aluminum and steel. The thermal spray method was proposed to make interlayer for improving fusion and avoiding hard and brittle intermetallic compounds (IMC) at the interface of joined materials. Based on solubility into both steel and aluminum, nickel was chosen as interlayer material. The aim of this research was to investigate the effect of nickel layer thickness and welding variables on the properties of dissimilar metals diffusion welded between steel and aluminum. Nickel was layered into the steel surface using the thermal spray method before the joining process. The nickel interlayer thickness was in the range from 0.2 mm to 1.0 mm. Steel and aluminum were then welded by using the diffusion weld method. The constant pressure of 5 Mpa and constant holding time of 180 s were performed in diffusion welding, while the temperature was varied, i.e. 500°C, 525°C, and 550°C. The thickness of the formed IMC layer increased along with the increase of the diffusion welding temperature. The highest tensile shear strength was obtained by the joint with the welding temperature of 525°C. The nickel interlayer successfully avoided the formation of Fe-Al IMC and formed a stronger and more ductile diffusion area, and thus increased the strength of the steel and aluminum joint.

Abstract: Following nuclear decay, a daughter atom in a solid will "stay in place" if the recoil energy is less than the threshold for displacement. At high temperature, it may subsequently undergo long-range diffusion or some other kind of atomic motion. In this paper, motion of ¹¹¹Cd tracer probe atoms is reconsidered following electron-capture decay of ¹¹¹In in the series of In₃R phases (R= rare-earth). The motion produces nuclear relaxation that was measured using the method of perturbed angular correlation. Previous measurements along the entire series of In₃R phases appeared to show a crossover between two diffusional regimes. While relaxation for R= Lu-Tb is consistent with a simple vacancy diffusion mechanism, relaxation for R= Nd-La is not. More recent measurements in Pd₃R phases demonstrate that the site-preference of the parent In-probe changes along the series and suggests that the same behavior occurs for daughter Cd-probes. The anomalous motion observed for R= Nd-La is attributed to "lanthanide expansion" occurring towards La end-member phases. For In₃La, the Cd-tracer is found to jump away from its original location on the In-sublattice in an extremely short time, of order 0.5 ns at 1000 K and 1.2 ms at room temperature, a residence time too short to be consistent with defect-mediated diffusion. Several scenarios that can explain the relaxation are presented based on the hypothesis that daughter Cd-probes first jump to neighboring interstitial sites and then are either trapped and immobilized, undergo long-range diffusion, or persist in a localized motion in a cage.