This licentiate study was initiated by copper, zinc and galvanized steel producers in Europe, who felt a need to assess runoff rates of copper and zinc from the pure metals and commercial products at marine exposure conditions. Their motive was the increasing concern in various European countries and the on-going risk assessments of copper and zinc within the European commission. Also the circumstance that available runoff rates so far, had been reported for mainly urban exposure conditions, rather than marine. A collaboration was therefore established with the French Corrosion Institute, which runs a marine test site in Brest, and a set of vital questions were formulated. Their answers are the essence of this licentiate study. Based on the ISO corrosivity classification and one-year exposures, the marine atmosphere of Brest is fairly corrosive for zinc (class C3) and highly corrosive for copper (C4). Despite higher corrosivity classifications for both metals in Brest compared to the urban site of Stockholm, used as a reference site, nearly all runoff rates assessed for copper, zinc and their commercial products were lower in Brest compared to Stockholm. This was attributed to a higher surface wetting in Brest and concomitant higher removal rate of deposited chloride and sulphate species from the marine-exposed surfaces. The comparison shows that measured corrosion rates cannot be used to predict runoff rates, since different physicochemical processes govern corrosion and runoff respectively. For copper, the runoff rate in Brest was approximately 1.1 g m-2 yr-1 with cuprite (Cu2O) as main patina constituent. During periods of very high chloride and sulphate deposition, paratacamite (Cu2Cl(OH)3) formed which increased the runoff rate to 1.5 g m-2 yr-1. For zinc, with hydrozincite (Zn5(CO3)2(OH)6) as the main patina constituent, the runoff rate was relatively stable at 2.6 g m-2 yr-1 throughout the year, despite episodes of heavy chloride and sulphate deposition. The application of organic coatings of varying thickness on artificially patinated copper or on different zinc-based products resulted in improved barrier properties and reduced runoff rates that seem highly dependent on thickness. The thickest organic coating (150 µm thick), applied on hot dipped galvanized steel, reduced the runoff rate by a factor of 100. No deterioration of organic coatings was observed during the one-year exposures. Alloying zinc-based products with aluminium resulted in surface areas enriched in aluminium and concomitant reduced zinc runoff rates. The release rate and bioavailability of copper from different anti-fouling paints into artificial seawater was also investigated. It turned out that the release rate not only depends on the copper concentration in the paint, but also on paint matrix properties and other released metal constituents detected. Far from all copper was bioavailabe at the immediate release situation. In all, the results suggest the importance of assessing the ecotoxic response of anti-fouling paints not only by regarding the copper release, but rather through an integrated effect of all matrix constituents. / QC 20101126

Duplex stainless steel (DSS) that developed in the 1930’s is a type of steel that consists of bothaustenite and ferrite phases in an almost equal proportion. It inherits properties of both ferriticand austenitic stainless steel and so it has good mechanical and corrosion resistance propertiesthat makes it suitable material in different industries with aggressive environment. There aredifferent approaches that used to evaluate the susceptibility of stainless steels to pitting corrosionlike Pitting Resistance Equivalent Number (PREN) and electrochemical methodologies. In thisstudy, focus is on the potentiodynamic (AL 101 5170) and potentiostatic (ASTM G150) testmethods as laboratory evaluations in which standard DSS (2205) is exposed to the differentchloride concentrations 0.1 M and 1 M respectively. In these methods parameters like PittingPotential (Ep) and Critical Pitting Temperature (CPT) can be measured respectively and used topredict the susceptibility of DSS to pitting corrosion. DSS owes its good corrosion resistance tothe oxide film that protects the metal from corrosion. Pitting can be initiated as a result of anyheterogeneities on the metal surface which act as a passive film defect like non-metallicinclusions and intermetallic precipitations such as sigma phase when metal is exposed toaggressive environment and high temperature. The aim of the present work is to make acomparison between two electrochemical methods besides finding how inclusions andmicrostructure can have impact on their results and on pitting corrosion. The results of theexperiment shows that there is a positive linear relation only in longitudinal direction betweenCPT and Ep. Also, among two test methods only ASTM G150 can detect sigma phase existence(<3%). Based on investigations in this experiment, inclusion characteristics such as numberdensity and composition has compatible results in both methods so that samples with big sizeinclusions (>8 μm) have negative effect on corrosion resistance and in terms of composition,samples with nitride inclusions has lower CPT and Ep compared with those with only oxide oroxide/sulfide inclusions. It is also discovered that phase arrangement is not the same in allspecimens that produced by different production methods and samples with finer phases havehigher CPT values in both longitudinal and transvers directions. However, this shape ofmicrostructure only affect the Ep in longitudinal directions but not transvers.

Development of silicon based electronics have revolutionized our every day life during the last three decades. Nowadays Si based devices operate close to their theoretical limits that is becoming a bottleneck for further progress. In particular, for the growing field of high frequency and high power electronics, Si cannot offer the required properties. Development of materials capable of providing high current densities, carrier mobilities and high breakdown fields is crucial for a progress in state of the art electronics. Epitaxial graphene grown on semi-insulating silicon carbide substrates has a high potential to be integrated in the current planar device technologies. High electron mobilities and sheet carrier densities make graphene extremely attractive for high frequency analog applications. One of the remaining challenges is the interaction of epitaxial graphene with the substrate. Typically, much lower free charge carrier mobilities, compared to free standing graphene, and doping, due to charge transfer from the substrate, is reported. Thus, a good understanding of the intrinsic free charge carriers properties and the factors affecting them is very important for further development of epitaxial graphene. III-group nitrides have been extensively studied and already have proven their high efficiency as light sources for short wavelengths. High carrier mobilities and breakdown electric fields were demonstrated for III-group nitrides, making them attractive for high frequency and high power applications. Currently, In-rich InGaN alloys and AlGaN/GaN high electron mobility structures are of high interest for the research community due to open fundamental questions. Electrical characterization techniques, commonly used for the determination of free charge carrier properties, require good ohmic and Schottky contacts, which in certain cases can be difficult to achieve. Access to electrical properties of buried conductive channels in multilayered structures requires modification of samples and good knowledge of the electrical properties of all electrical contact within the structure. Moreover, the use of electrical contacts to electrically characterize two-dimensional electronic materials, such as graphene, can alter their intrinsic properties. Furthermore, the determination of effective mass parameters commonly employs cyclotron resonance and Shubnikov-de Haas oscillations measurements, which require long scattering times of free charge carriers, high magnetic fields and low temperatures. The optical Hall effect is an external magnetic field induced optical anisotropy in  conductive layers due to the motion of the free charge carriers under the influence of the Lorentz force, and is equivalent to the electrical Hall effect at optical frequencies. The optical Hall effect can be measured by generalized ellipsometry and provides a powerful method for the determination of free charge carrier properties in a non-destructive and contactless manner. In principle, a single optical Hall effect measurement can provide quantitative information about free charge carrier types, concentrations, mobilities and effective mass parameters at temperatures ranging from few kelvins to room temperature and above. Further, it was demonstrated that for transparent samples, a backside cavity can be employed to enhance the optical Hall effect. Measurement of the optical Hall effect by generalized ellipsometry is an indirect technique requiring subsequent data analysis. Parameterized optical models are fitted to match experimentally measured ellipsometric data by varying physically significant parameters. Analysis of the optical response of samples, containing free charge carriers, employing optical models based on the classical Drude model, which is augmented with an external magnetic field contribution, provide access to the free charge carrier properties. The main research results of the graduate studies presented in this licentiate thesis are summarized in the five scientific papers. Paper I. Description of the custom-built terahertz frequency-domain spectroscopic ellipsometer at Linköping University. The terahertz ellipsometer capabilities are demonstrated by an accurate determination of the isotropic and anisotropic refractive indices of silicon and m-plane sapphire, respectively. Further, terahertz optical Hall effect measurements of an AlGaN/GaN high electron mobility structures were employed to extract the two-dimensional electron gas sheet density, mobility and effective mass parameters. Last, in-situ optical Hall effect measurement on epitaxial graphene in a gas cell with controllable environment, were used to study the effects of environmental doping on the mobility and carrier concentration. Paper II. Presents terahertz cavity-enhanced optical Hall measurements of the monolayer and multilayer epitaxial graphene on semi-insulating 4H-SiC (0001) substrates. The data analysis revealed p-type doping for monolayer graphene with a carrier density in the low 1012 cm−2 range and a carrier mobility of 1550 cm2/V·s. For the multilayer epitaxial graphene, n-type doping with a carrier density in the low 1013 cm−2 range, a mobility of 470 cm2/V·s and an effective mass of (0.14 ± 0.03) m0 were extracted. The measurements demonstrate that cavity-enhanced optical Hall effect measurements can be applied to study electronic properties of two-dimensional materials. Paper III. Terahertz cavity-enhanced optical Hall effect measurements are employed to study anisotropic transport in as-grown monolayer, quasi free-standing monolayer and quasi free-standing bilayer epitaxial graphene on semi-insulating 4H-SiC (0001) substrates. The data analysis revealed a strong anisotropy in the carrier mobilities of the quasi freestanding bilayer graphene. The anisotropy is demonstrated to be induced by carriers scattering at the step edges of the SiC, by showing that the mobility is higher along the step than across them. The scattering mechanism is discussed based on the results of the optical Hall effect, low-energy electron microscopy, low-energy electron diffraction and Raman measurements. Paper IV. Mid-infrared spectroscopic ellipsometry and mid-infrared optical Hall effect measurements are employed to determine the electron effective mass in an In0.33Ga0.67N epitaxial layer. The data analysis reveals slightly anisotropic effective mass and carrier mobility parameters together with the optical phonon frequencies and broadenings. Paper V. Terahertz cavity-enhanced optical Hall measurements are employed to study the free charge carrier properties in a set of AlGaN/GaN high electron mobility structures with modified interfaces. The results show that the interface structure has a significant effect on the free charge carrier mobility and that the sample with a sharp interface between an AlGaN barrier and a GaN buffer layers exhibits a record mobility of 2332±73 cm2/V·s. The determined effective mass parameters showed an increase compared to the GaN value, that is attributed the the penetration of the electron wavefunction into the AlGaN barrier layer.

Several sputtering depositions were done by direct current (DC) magnetron sputtering epitaxy (MSE) techniquefor the goal of improving the growth rate and crystalline quality of GaN thin film on Al2O3 substrate. Thegrowth rate was higher when substrate-to-target distance D = 7 cm compared with D = 9.3 cm with eitherfloating or positive bias on the substrate side. The crystalline quality was improved by raising up the growthtemperature from 700◦C to 900◦C, but the quality was declined from 900◦C to 1000◦C due to strong desorption.Gas composition in the metal mode gives better quality due to its sufficient Ga condition with less N2. Positivesubstrate bias boosted the plasma potential and therefore created higher actual sputtering power comparedwith the condition at floating substrate potential. In general, applying a higher power can elevate the growthrate and film quality. However, there has not been an evident difference of both growth rate and film qualitywhen the actual sputtering power is close for floating substrate potential and positive substrate bias.

The use of Fibre Reinforced Polymer (FRP) composite materials in structural applications has increased in the past decades in high­performance sectors, such as in the automotive and aeronautic industries, for weight reduction purposes. However, FRP composite materials can offer more significant innovation potential. The application of CNTs in conjunction with composite material can allow the creation of multifunctional materials, relying on FRP for the structural side and CNT for the sensing ability. In this master thesis, the embedment of a Vertical Aligned Carbon Nanotube (VACNT) layer into the interlaminar region of Carbon Fibre (CF) laminates to provide polyvalent sensing ability to the material was investigated. In order to obtain accurate results, the sensor had to be isolated from the rest of the laminate. For this reason, the main problem to be solved in this project was the electrical isolation on the CNT layer and its contacts from the layers of CF laminate. This study aims to find a suitable isolation technique in order to apply the CNT sensor technology, developed in previous studies, into CF laminate. Although thought for aerospace applications, these sensors could be applied to different structural components in various fields. / Användningen av fiberförstärkta polymerer (FRP)-­kompositmaterial i strukturella applikationer har ökat under de senaste decennierna i högpresterande sektorer, såsom i fordons­ och flygindustrin, för viktminskningsändamål. FRP-­kompositmaterial kan dock erbjuda mer betydande innovationspotential. Användningen av CNTs i kombination med kompositmaterial kan möjliggöra skapandet av multifunktionella material, beroende på FRP för den strukturella sidan och CNT för avkänningsförmågan. I denna masteruppsats undersöktes inbäddningen av ett Vertical Aligned Carbon Nanotube (VACNT) lager i den interlaminära regionen av Carbon Fiber (CF) laminat för att ge polyvalent avkänningsförmåga till materialet. För att få exakta resultat måste sensorn isoleras från resten av laminatet. Av denna anledning var huvudproblemet som skulle lösas i detta projekt den elektriska isoleringen på CNT-­lagret och dess kontakter från lagren av CF­-laminat. Denna studie syftar till att hitta en lämplig isoleringsteknik för att tillämpa CNT­sensorteknologin, utvecklad i tidigare studier, i CF-­laminat. Även om de är tänkta för flygtillämpningar, kan dessa sensorer appliceras på olika strukturella komponenter inom olika områden.

Concrete manufacturers claim that using substitute like blast furnace slag, fly ash and silica reduces the climate impact when used as a substitute for cement. Reducing climate emissions is an important topic for companies that currently produce concrete to achieve a sustainable society. The results have been collected by conducting interviews withexperts and sending out a questionnaire survey to concrete companies as well as some assessment through possible calculations that are linked to the survey results. The purpose of the survey is to find out the different substitutes used in Sweden and which substitutes may be conceivable for the future and to assess the development work for these different substitutes. The study shall provide relevant information about these different substitutes and show what effects are brought to the climate when the substitutes are used. The aim of the study is to increase understanding of current and future concrete and how these various substitutes can be useful in the future in the manufacture of concrete. Blast furnace slag, fly ash and silica are three different substitutes used as substitutes for cement. The most common substitute that is available and useful in Sweden is blast furnace slag, which means less climate impact. Conclusions drawn by the study are that these various substitutes contribute to reduced climate impact when used with cement and that substitutes are a temporary solution, meanwhile the real problem is to find new products as alternatives to limestone in cement production.

Passenger  cars  account  for  a  large  share  of  Sweden’s  total  greenhouse  gas emissions  and  contribute  to  increased  climate  impact. In  a  climate  policy framework previously adopted by the government, it was determined that Sweden will  have  no  net  emissions  of  greenhouse  gases  into  the  atmosphere  by 2045. An  important  area  of  action  to  achieve  the  environmental  quality objectives  is the  transition  from  internal  combustion  engine  cars  to  electric cars  as  these have  very  low  emissions  or  no  emissions  at  all. Despite the electric  car’s many  advantages,  there  are  several  barriers  to  enabling  the transition  to  a fossil independent passenger car fleet.   This thesis aims to describe barriers to a  national  large­scale  electrification  of  passenger  cars  from an  industrial  and governmental  point  of  view.   Through  semi­structured  expert interviews  from the  public  and  private  sector  followed  by  thematic  analysis, several  themes were generated from the interview data. The results from the qualitative study indicate  that  there  are  a  total  of  six barriers  to  achieve one million  electric  cars by  2030: lack  of  charging infrastructure, unbalanced political  instruments, uncertain technological development, high  purchase price,   dissemination of incorrect information and electric car export, which can be complied as three main barriers:  lack of charging infrastructure, unbalanced political instruments and dissemination of incorrect information. / Personbilar står för en stor del av Sveriges totala växthusgasutsläpp och bidrar till ökad  klimatpåverkan. I  ett  klimatpolitiskt  ramverk  som  tidigare  antogs av regeringen  så  fastställdes  det  att  Sverige  inte  ska  ha  några  nettoutsläpp av växthusgaser i atmosfären år 2045.  Ett viktigt åtgärdsområde för att uppnå de miljökvalitativa målen är omställningen från förbränningsmotorbilar till eldrivna bilar  då  dessa  har  mycket  låga  utsläpp  eller  inga  utsläpp  alls. Trots elbilens många  fördelar  så  finns  det  flertalet  hinder  för  att  möjliggöra omställningen till   en   fossiloberoende   personbilsflotta. Den   här  rapporten  syftar   till   att beskriva hinder för en nationell storskalig elektrifiering av personbilar från ett industriellt  och  statligt  perspektiv.   Genom semistrukturerade  expertintervjuer från  offentlig  och  privat  sektor  följt  av tematisk  analys  så  har  flera  teman genererats från intervjudatan. Resultatet från den kvalitativa studien indikerar att det sammantaget finns sex hinder för att uppnå en miljon elbilar år 2030: brist på laddinfrastruktur, obalanserade politiska styrmedel, osäker teknisk utveckling, högt  inköpspris, spridning  av  inkorrekt information  och  elbilsexport,  som  kan sammanställas som  tre  huvudsakliga barriärer: brist  på  laddinfrastruktur, obalanserade politiska styrmedel och spridning av inkorrekt information.

Duplex stainless steels, DSS are stainless steels that consist of the two phases austenite and ferrite.  The DSS have superb properties and are widely used in industries such as nuclear power and in pressure vessels, pipes and in pipelines.  The use of DSS are limited due to embrittlement which occurs at temperatures from 250 to 550 oC. This imposes a general limited service temperature of 250 oC. The mechanism mainly responsible for the embrittlement is a phase separation occurring in the ferrite phase. Furthermore, there is a direct link between the phase separation and the mechanical properties:  the ferrite hardness increases whereas the toughness decreases under low temperature aging.  In this thesis, the low-temperature embrittlement of duplex stainless  steels  was  studied  through  machine learning  modelling  and  experimental hardness-  and  microscopy measurements.   The  resulting  model  describes  the  data with an accuracy, R-squared = 0.94.  In combination with the experimental results, nickel  was identified  as  an  important  parameter  for  the  hardness  evolution.   This work aims to provide a fundamental study for understanding the importance of alloying elements on the phase separation in DSS, and provides a new methodology via a combination of machine learning and key experiments for the material design. / Duplexa rostfria stål är rostfria stål som består av de båda faserna ferrit och austenit. De har extraordinära egenskaper och används brett inom industrin, t ex. i kärnkraftverk och  i  tryckkärl  och  pipelines.  Användningen av  duplexa  rostfria stål  är  begränsad p.g.a.  försprödning som uppstår i legeringarna vid temperaturer mellan 250-550 oC, vilket  medför  att  den  tillåtna  temperaturen  vid  användning  begränsas  till  under 250 oC.  Den  främsta  orsaken  till  försprödningen  är  en  fasseparation  i  den  ferrita fasen under åldring vid låg temperatur.  Vidare leder fasseparationen till mekaniska förändringar i ferritfasen: hårdheten  ökar  medan  segheten  minskar.   I  den här  rapporten  undersöks försprödningen  av  duplexa  rostfria  stål  vid  åldring  med hjälp av datormodellering med maskininlärning samt av experimentella hårdhets- och mikroskopiska  mätningar.   Modellen  hade  en  noggrannhet  (determinationsko- efficienten,  R2)  på  0.94.   Resultatet  från  modellen  visade  tillsammans  med de  experimentella  resultaten  att  nickel  är  ett  legeringsämne  som  har  stor betydelse  för hårdhetsökningen.  Detta  arbete  syftar  till  att  utgöra  en grundläggande  studie  för att förstå påverkan från olika legeringsämnen på fasseparationer i DSS, och bidrar med en ny metodik för materialdesign som kombinerar maskininlärning och utvaldaexperiment. / EIT RawMaterial Project ENDUREIT

Steel industries consume refractory materials on a large scale. High temperature resistant refractory materials are essential for linings of the steelmaking vessels, to protect them from corrosive environments, high temperatures, molten steels and slags during transportation and steelmaking operations. Furthermore, with the increasing demand in steel production the usage of refractory materials has substantially increased, resulting in an increasing demand for refractory raw materials. However, with the hike in prices and abundancy for raw materials there is a need for recycling and reusing of spent refractory materials, which are otherwise sent to landfill. Nowadays the environmental as well as economic aspect regarding the recycling of spent refractories are of interest for the steel industries for achieving a solution towards zero waste. Several projects have been launched to investigate and generate new ideas with different ways to recycle refractory materials, but there is much more research and planning that needs to be done in order to find a large scale solution towards achieving zero waste. One of the simplest solutions to avoid landfilling of spent refractory is to introduce and manage a good sorting of the breakout scrap refractory, which can later be recycled or reused depending on their condition. The thesis work was carried out in collaboration of KTH – The Royal Institute of Technology/ Stockholm/ Sweden and Jernkontoret – The Swedish Steelmaking Association / Stockholm / Sweden. The work includes a collection of information regarding the current refractory waste management situation within some of the Swedish steel producers as Ovako AB, Uddeholm AB and SSAB. The information were collected on the basis of their refractory usage and practises. The thesis as well provides some suggestions for recycling and reusing of spent refractory waste materials collected from literature. Additionally some experimental work was carried out on whether an MgO-C refractory brick made of recycled materials can perform similarly against slag as a brick made from virgin materials. Experimental corrosion trials with one industrial slag composition were carried out using a hot-finger test apparatus for bricks with different amounts of recycling content in comparison to a brick made of virgin materials. After experiments, the samples were analysed using a Light Optical Microscope (LOM). A similar performance of all bricks against the slag composition was observed. Additional laboratory tests with different slag compositions, holding times and stirring rates are required to reach more profound conclusions. Industrial trials are essential with bricks containing recycled raw materials to reach a final performance status. / Stålindustrin konsumerar eldfasta material i stor skala. Högtemperatur resistenta eldfasta material är nödvändiga för att fodra skänkugnen, för att skydda den från frätande miljöer, höga temperaturer av smält stål och slagg, samt transport och blandning av smält stål under ståltillverkning. Vidare har användningen av eldfasta material ökat avsevärt med den ökande efterfrågan inom stålproduktion, vilket har resulterat i en ökande efterfrågan på eldfasta råvaror. Men i och med prishöjningen och avhållsamheten för råvaror behövs en idé om återvinning och återanvändning av eldfasta material som annars skickas till deponi. Numera är den miljömässiga och ekonomiska aspekten av återvinning av förbrukade eldfasta ämnen av intresse för stålindustrin för att kunna nå en lösning mot zero waste. Flera projekt har påbörjats för att undersöka och generera nya idéer med olika sätt att återvinna eldfasta material, men det finns mycket mer forskning och planering som behöver göras för att hitta en storskalig lösning mot netto noll avfall. En av de enklaste lösningarna för att undvika deponering av använt eldfast material är att införa och hantera en bra sortering av använt eldfast avfall, som senare kan återvinnas eller återanvändas beroende på dess tillstånd. Avhandlingsarbetet utfördes i samarbete med KTH – Kungliga tekniska högskolan / Stockholm / Sverige och Jernkontoret – Svenska stålföreningen / Stockholm / Sverige. Informationen samlades in angående användning och praxis av eldfasta material. Avhandlingen innehåller också några förslag för återvinning och återanvändning av använt eldfast avfall som samlats in från litteraturen. Dessutom utfördes experiment för huruvida en eldfast infodring av återvunnen MgO-C kan motstå reaktioner mot slagg som en infodring tillverkad av ny utvunna råvaror. Experimentella korrosionsförsök med en industriell slaggkomposition utfördes av en ugn designad för hot finger test för eldfasta material gjorda av olika mängd återvunnet material samt inget återvunnet material alls. Efter experimenten analyserades proverna med ett ljusoptiskt mikroskop (LOM). En liknande prestanda för alla tegelstenar mot slaggkompositionen observerades. Ytterligare laboratorietester med olika slaggkompositioner, hålltider och omrörningshastigheter krävs för att nå en djupare slutsats. Industriella försök är väsentliga med eldfast tegel som innehåller återvunna råvaror för att kunna nå en slutlig prestandastatus.

High-entropy alloys (HEAs) represent a special group of solid solutions containing five or more principal elements. The new design strategy has attracted extensive attention from the materials science community. The design and development of HEAs with desired properties have become an important subject in materials science and technology. For understanding the basic properties of HEAs, here we investigate the magnetic properties, Curie temperatures, electronic structures, phase stabilities, and elastic properties of paramagnetic (PM) body-centered cubic (bcc) and face-centered cubic (fcc) AlxCrMnFeCoNi (0 ≤ x ≤ 5, in molar fraction) HEAs using the first-principles exact muffin-tin orbitals (EMTO) method in combination with the coherent potential approximation (CPA) for dealing with the chemical and magnetic disorder. Whenever possible, we compare the theoretical predictions to the available experimental data in order to verify our methodology. In addition, we make use of the previous theoretical investigations carried out on AlxCrFeCoNi HEAs to reveal and understand the role of Mn in the present HEAs. The theoretical lattice constants are found to increase with increasing x, which is in good agreement with the available experimental data. The magnetic transition temperature for the bcc structure strongly decreases with x, whereas that for the fcc structure shows a weak composition dependence. Within their own stability fields, both structures are predicted to be PM at ambient conditions. Upon Al addition, the crystal structure changes from fcc to bcc with a broad two-phase field region, in line with the observations. Bain path calculations suggest that within the duplex region both phases are dynamically stable. Comparison with available experimental data demonstrates that the employed approach describes accurately the elastic moduli of the present HEAs. The elastic parameters exhibit complex composition dependences, although the predicted lattice constants increase monotonously with Al addition. The elastic anisotropy is unusually high for both phases. The brittle/ductile transitions formulated in terms of Cauchy pressure and Pugh ratio become consistent only when the strong elastic anisotropy is accounted for. The negative Cauchy pressure of CrMnFeCoNi is found to be due to the relatively low bulk modulus and C12 elastic constant, which in turn are consistent with the relatively low cohesive energy. Our findings in combination with the experimental data suggest anomalous metallic character for the present HEAs system. The work and results presented in this thesis give a good background to go further and study the plasticity of AlxCrMnFeCoNi type of HEAs as a function of chemistry and temperature. This is a very challenging task and only a very careful pre-study concerning the phase stability, magnetism and elasticity can provide enough information to turn my plan regarding ab initio description of the thermo-plastic deformation mechanisms in AlxCrMnFeCoNi HEAs into a successful research.