First principles modeling of metallic alloys and alloy surfaces

By alloying metals with other materials, one can modify the metal’s characteristics or compose an alloy which has certain desired characteristics that no pure metal has. The field is vast and complex, and phenomena that govern the behaviour of alloys are numerous. Theories cannot penetrate such complexity, and the scope of experiments is also limited. This is why the relatively new field of ab initio computational methods has much to give to this field. With these methods, one can extend the understanding given by theories, predict how some systems might behave, and be able to obtain information that is not there to see in physical experiments. This thesis pursues to contribute to the collective knowledge of this field in the light of two cases. The first part examines the oxidation of Ag/Cu, namely, the adsorption dynamics and oxygen induced segregation of the surface. Our results demonstrate that the presence of Ag on the Cu(100) surface layer strongly inhibits dissociative adsorption. Our results also confirmed that surface reconstruction does happen, as experiments predicted. Our studies indicate that 0.25 ML of oxygen is enough for Ag to diffuse towards the bulk, under the copper oxide layer. The other part elucidates the complex interplay of various energy and entropy contributions to the phase stability of paramagnetic duplex steel alloys. We were able to produce a phase stability map from first principles, and it agrees with experiments rather well. Our results also show that entropy contributions play a very important role on defining the phase stability. This is, to the author’s knowledge, the first ab initio study upon this subject.

Spectroscopic monitoring during laser welding of aluminium alloy

The mechanical properties of aluminium alloys are strongly influenced by the alloying elements and their concentration. In the case of aluminium alloy EN AW-6060 the main alloying elements are magnesium and silicon. The first goal of this thesis was to determine stability, repeatability and sensitivity as figures of merit of the in-situ melt identification technique. In this study the emissions from the laser welding process were monitored with a spectrometer. With the information produced by the spectrometer, quantitative analysis was conducted to determine the figures of merit. The quantitative analysis concentrated on magnesium and aluminium emissions and their relation. The results showed that the stability of absolute intensities was low, but the normalized magnesium emissions were quite stable. The repeatability of monitoring magnesium emissions was high (about 90 %). Sensitivity of the in-situ melt identification technique was also high. As small as 0.5 % change in magnesium content was detected by the spectrometer. The second goal of this study was to determine the loss of mass during deep penetration laser welding. The amount of magnesium in the material was measured before and after laser welding to determine the loss of magnesium. This study was conducted for aluminium alloy with nominal magnesium content of 0-10 % and for standard material EN AW-6060 that was welded with filler wire AlMg5. It was found that while the magnesium concentration in the material changed, the loss of magnesium remained fairly even. Also by feeding filler wire, the behaviour was similar. Thirdly, the reason why silicon had not been detected in the emission spectrum needed to be explained. Literature research showed that the amount of energy required for silicon to excite is considerably higher compared to magnesium. The energy input in the used welding process is insufficient to excite the silicon atoms.

Fracture modes and acoustic emission characteristics of hydrogen-assisted cracking in high-strength low-alloy steel weldment

The aim of the present paper is to study the relationship between the fracture modes in hydrogen-assisted cracking (HAC) in microalloied steel and the emission of acoustic signals during the fracturing process. For this reason, a flux-cored arc weld (FCAW) was used in a high-strength low-alloy steel. The consumable used were the commercially available AWS E120T5-K4 and had a diameter of 1.6 mm. Two different shielding gases were used (CO2 and CO2+5% H2) to obtain complete phenomenon characterization. The implant test was applied with three levels of restriction stresses. An acoustic emission measurement system (AEMS) was coupled to the implant test apparatus. The output signal from the acoustic emission sensor was passed through an electronic amplifier and processed by a root mean square (RMS) voltage converter. Fracture surfaces were examined by scanning electron microscopy (SEM) and image analysis. Fracture modes were related with the intensity, the energy and the number of the peaks of the acoustic emission signal. The shielding gas CO2+5% H2 proved to be very useful in the experiments. Basically, three different fracture modes were identified in terms of fracture appearance: microvoid coalescence (MVC), intergranular (IG) and quasi-cleavage (QC). The results show that each mode of fracture presents a characteristic acoustic signal.

Influence of duty factor on the die-sinking Electrical Discharge Machining of high-strength aluminum alloy under rough machining

The use of high-strength aluminium alloys as material for injection molding tools to produce small and medium batches of plastic products as well as prototyping molds is becoming of increasing demand by the tooling industry. These alloys are replacing the traditional use of steel in the cases above because they offer many advantages such as very high thermal conductivity associated with good corrosion and wear resistance presenting good machinability in milling and electrical discharge machining operations. Unfortunately there is little technological knowledge on the Electrical Discharge Machining (EDM) of high-strength aluminium alloys, especially about the AMP 8000 alloy. The duty factor, which means the ratio between pulse duration and pulse cycle time exerts an important role on the performance of EDM. This work has carried out an experimental study on the variation of the duty factor in order to analyze its influence on material removal rate and volumetric relative wear under roughing conditions of EDM process. The results showed that high values of duty factor are possible to be applied without bringing instability into the EDM process and with improvement of material removal rate and volumetric relative wear.

The diffusion of Co⠶溩 Zrâ â Tiâ â alloy /|nS. Kumar. -- 260 St Catharines [Ont.] : Dept. of Physics, Brock University,

The diffusion of Co60 in the body centered cubic beta phase of a ZrSOTi SO alloy has been studied at 900°, 1200°, and 1440°C. The results confirm earlier unpublished data obtained by Kidson17 • The temperature dependence of the diffusion coefficient is unusual and suggests that at least two and possibly three mechanisms may be operative Annealing of the specimen in the high B.C.C. region prior to the deposition of the tracer results in a large reduction in the diffusion coefficient. The possible significance of this effect is discussed in terms of rapid transport along dislocation network.

Characterization of in vivo vertebral growth modulation by shape memory alloy staples on a porcine model for the correction of the scoliosis

La recherche de nouvelles voies de correction de la scoliose idiopathique a une longue histoire. Le traitement conventionnel de la scoliose idiopathique est présenté par le port du corset ou par la correction opératoire de la déformation. Depuis leur introduction, les deux méthodes ont prouvé leur efficacité. Cependant, malgré des caractéristiques positives évidentes, ces méthodes peuvent causer un nombre important d'effets indésirables sur la santé du patient. Les techniques sans fusion pour le traitement de la scoliose semblent être une alternative perspective de traitement traditionnel, car ils apportent moins de risques et des complications chirurgicales que les méthodes conventionnelles avec la conservation de la mobilité du disque intravertébral. Cependant, l'utilisation de techniques mentionnées exige une connaissance profonde de la modulation de croissance vertébrale. L'objectif principal de la présente étude est d'estimer le potentiel d'agrafes à l’AMF de moduler la croissance des vertèbres porcines en mesurant la croissance osseuse sur la plaque de croissance de vertèbres instrumentées en comparaison avec le groupe contrôle. La méthode est basée sur la loi de Hueter-Volkmann. Nous avons choisi NiTi agrafes à l’AMF pour notre étude et les porcs de race Landrace comme un animal expérimental. Les agrafes ont été insérés sur 5 niveaux thoracique de T6 à T11. En outre, les radiographies ont été prises toutes les 2 semaines. La présence d'agrafes en alliage à mémoire de forme a produit la création de courbes scoliotiques significatives dans 4 de 6 animaux chargés et le ralentissement considérable de la croissance osseuse (jusqu'à 35,4%) comparativement aux groupes contrôle et sham. L'étude a démontré in vivo le potentiel d'agrafes en alliage à mémoire de formes de moduler la croissance des vertèbres en créant des courbes scoliotiques sur les radiographies et en ralentissant le taux de croissance sur les plaques de croissance instrumenté. La position précise de l'agrafe est essentielle pour la modulation de croissance osseuse et le développement de la scoliose expérimentale.

Influvence of Alloying Additions on the Structure and Properties of Ai-7Si-0.3Mg Alloy

Cast Ai-Si alloys are widely used in the automotive, aerospace and general engineering industries due to their excellent combination of properties such as good castability, low coefficient of thermal expansion, high strength-to-weight ratio and good corrosion resistance. The present investigation is on the influence of alloying additions on the structure and properties of Ai-7Si-0.3Mg alloy. The primary objective of this present investigation is to study these beneficial effects of calcium on the structure and properties of Ai-7Si-0.3Mg-xFe alloys. The second objective of this work is to study the effects of Mn,Be and Sr addition as Fe neutralizers and also to study the interaction of Mn,Be,Sr and Ca in Ai-7Si-0.3Mg-xFe alloys. In this study the duel beneficial effects of Ca viz;modification and Fe-neutralization, comparison of the effects of Ca and Sr with common Fe neutralizers. The casting have been characterized with respect to their microstructure, %porosity and electrical conductivity, solidification behaviour and mechanical properties. One of the interesting observations in the present work is that a low level of calcium reduces the porosity compared to the untreated alloy. However higher level of calcium addition lead to higher porosity in the casting. An empirical analysis carried out for comparing the results of the present work with those of the other researchers on the effect of increasing iron content on UTS and % elongation of Ai-Si-Mg and Ai-Si-Cu alloys has shown a linear and an inverse first order polynomial relationships respectively.

Studies on grain refinement and alloying additions on the microstructure and mechanical properties of Mg-8Zn-4Al alloy

MAGNESIUM ALLOYS have strong potential for weight reduction in a wide range of technical applications because of their low density compared to other structural metallic materials. Therefore, an extensive growth of magnesium alloys usage in the automobile sector is expected in the coming years to enhance the fuel efficiency through mass reduction. The drawback associated with the use of commercially cheaper Mg-Al based alloys, such as AZ91, AM60 and AM50 are their inferior creep properties above 100ºC due to the presence of discontinuous Mg17A112 phases at the grain boundaries. Although rare earth-based magnesium alloys show better mechanical properties, it is not economically viable to use these alloys in auto industries. Recently, many new Mg-Al based alloy systems have been developed for high temperature applications, which do not contain the Mg17Al12 phase. It has been proved that the addition of a high percentage of zinc (which depends upon the percentage of Al) to binary Mg-Al alloys also ensures the complete removal of the Mg17Al12 phase and hence exhibits superior high temperature properties.ZA84 alloy is one such system, which has 8%Zn in it (Mg-8Zn-4Al-0.2Mn, all are in wt %) and shows superior creep resistance compared to AZ and AM series alloys. These alloys are mostly used in die casting industries. However, there are certain large and heavy components, made up of this alloy by sand castings that show lower mechanical properties because of their coarse microstructure. Moreover, further improvement in their high temperature behaviour through microstructural modification is also an essential task to make this alloy suitable for the replacement of high strength aluminium alloys used in automobile industry. Grain refinement is an effective way to improve the tensile behaviour of engineering alloys. In fact, grain refinement of Mg-Al based alloys is well documented in literature. However, there is no grain refiner commercially available in the market for Mg-Al alloys. It is also reported in the literature that the microstructure of AZ91 alloy is modified through the minor elemental additions such as Sb, Si, Sr, Ca, etc., which enhance its high temperature properties because of the formation of new stable intermetallics. The same strategy can be used with the ZA84 alloy system to improve its high temperature properties further without sacrificing the other properties. The primary objective of the present research work, “Studies on grain refinement and alloying additions on the microstructure and mechanical properties of Mg-8Zn-4Al alloy” is twofold: 1. To investigate the role of individual and combined additions of Sb and Ca on the microstructure and mechanical properties of ZA84 alloy. 2. To synthesis a novel Mg-1wt%Al4C3 master alloy for grain refinement of ZA84 alloy and investigate its effects on mechanical properties.

Influence of Si, Sb and Sr Additions on the Microstructure, Mechanical Properties and Corrosion Behavior of AZ91 Magnesium Alloy

All the exciting work on developing new and better alloys has led older alloys, such as AZ9l , being abandoned by researchers. lt is believed that the full potential of AZ9l in automotive design has not been realized. Whatever works have been carried out on AZ9lalloy to improve its mechanical properties are insufficient in terms of its potential usage in auto industries. Due to the fact that AZ91 offers high room temperature mechanical properties and good castability, still this alloy is a primary choice for the auto component manufactures. Small improvement in its creep properties will have a huge impact in the transportation industries. Hence, in the present work, “Influence of Si, Sb and Sr Additions on the Microstructure, Mechanical Properties and Corrosion Behavior of AZ91 Magnesium Alloy”, an attempt has been made to improve the creep properties of AZ9l alloy through minor alloying elemental additions and to understand its strengthening mechanisms. The effect of alloying additions on the ageing and tensile properties of AZ9l is also studied. In addition to that, role of various intermetallics formed due to the alloying additions on the corrosion properties of AZ9l alloy is investigated.

Comparison between molecular dynamics abd Monte Carlo simulations of an ordering process in a binary alloy

Ordering in a binary alloy is studied by means of a molecular-dynamics (MD) algorithm which allows to reach the domain growth regime. Results are compared with Monte Carlo simulations using a realistic vacancy-atom (MC-VA) mechanism. At low temperatures fast growth with a dynamical exponent x>1/2 is found for MD and MC-VA. The study of a nonequilibrium ordering process with the two methods shows the importance of the nonhomogeneity of the excitations in the system for determining its macroscopic kinetics.