Integrated Computational Materials, Process and Product Engineering – IC-MPPE 2022

Machine learning (ML) has become a standard tool for accelerating innovation in the materials industry. A particularly well-suited ML application is materials design, wherein a user specifies a number of target properties and constraints (e.g., cost, manufacturability, etc.), and then uses ML to identify materials candidates most likely to meet those requirements. However, a number of key...

Every industry is driven by cost-efficiency. Although securing quality and safety marks the top priority in the aerospace industry the pressure for a cost-efficient supply chain grown steadily, especially for high cost components like titanium forgings. One significant impact on the costs of aerospace components is the material-efficiency, represented by the buy-to-fly ratio. Every saved...

Low carbon lath martensitic steels such as PH15-5 are often used in high-performance applications e.g. structural components of aircrafts. Since the development and improvement of closed die forging routes for such parts is often time-consuming and expensive, especially for microstructurally complex materials such as PH15-5, a spatially resolved prediction of their mechanical properties as a...

The digital transformation of materials science and engineering is driven by societal needs to develop novel materials which are compatible with a circular economy, save resource while they are produced and have extended lifetimes until they are re- or upcycled. Materials platforms help to share the tremendous effort within the community. The platforms are built to offer prototypical...

Forged Aluminum alloys have outstanding properties in light weight construction for highly loaded parts. Hence, these alloys are widely used as forgings for automotive chassis applications in millions of cars. In distinction to other manufacturers Krenhof GmbH operates in a niche market for so called “high performance cars” and “hypercars” as well as for racing applications. In this market the...

The development of new and improved materials and the use of existing materials in new applications across different industries are a significant innovation driver and a key factor for the success and sustainability of industry and European society in general.
Today, many more large and small companies rely on numerical simulations to effectively and efficiently design and engineer new...

Modern bainitic steel is one very promising steel concept contributing to actual, international sustainability development goals reducing carbon emissions during production but also during application, as they combine low material costs (i.e. low alloying element content) and comparatively efficient production processes with enhanced mechanical properties such as strength and ductility in the...

To cope with the ever-growing needs for high-performance materials, a strong ongoing trend exists worldwide towards installation of material development and processing platforms termed materials acceleration platforms (MAPs). A common element of these initiatives is the transition from stand-alone simulation and characterization tools towards integrated environments combining databases,...

On the example of Al 2024, it is shown how experimental analysis and computational materials simulation can interact to identify physical mechanisms that operate in the alloy in the course of component production. In particular, the rotary swaging (Rundkneten) process is taken as an example where more or less strong plastic deformation during shaping of the component is followed up by an...

Titanium alloys are used in many applications in aerospace jet engines from compressor blades through to critical rotating discs, each application having its own unique mechanical integrity requirements. Feedback from full scale component testing and service operation can be used to inform alloy composition and manufacturing routes for the future. Utilisation of a multiscale approach is vital...

The metals producing industry is continuously developing new processing capabilities and high-performance alloys with improved properties to meet societal demands in the transportation, energy, construction and health sectors. These developments can benefit from the use of advanced computational materials science tools to simulate microstructure evolution during processing of alloys including...

Compositionally Complex Alloys (CCAs) are a part of the High Entropy Alloy (HEA) concept, which currently draws much attention from both fundamental and applied research perspectives. For advanced high temperature applications, these alloys, strengthened by intermetallic particles, show high potential for replacing some types of state-of-the-art Ni-based superalloys in the future. Such alloys...

There are a number of applications where materials are exposed to high temperatures and mechanical loads combined with specific environmental conditions. Applications are e.g. high temperature tooling which require materials combining oxidation resistance, high temperature strength and hardness as well as resistance against creep. The use of advanced materials in re-entry applications can be...

Computational design of alloy materials relies on predictive modeling of alloy properties. While conventional ab initio methods offer such a possibility they are not efficient for disordered systems such as metallic solid solutions. The focus of our method development within the GreenALM project is an alternative approach based on the Green's function formalism. This approach brings two...

Oxide-dispersion strengthened materials exhibit improved high temperature mechanical properties such as strength and creep resistance. However, their production via mechanical alloying is not only time-consuming and thus expensive but also in some cases difficult to implement. Therefore, in order to improve the efficiency of the mechanical alloying process, cryomilling was investigated for the...

The world’s transition to renewable energy sources with reduced or zero greenhouse gas emissions gives hydrogen a special role of a sustainable energy source, as it can be produced and converted without CO2 emissions. However, there is a long-standing problem related to hydrogen-material interaction, also known as the hydrogen embrittlement. Most of the known-to-date structural materials...

Rotary-percussive drilling in steel reinforced concrete subjects cemented tungsten carbide hammer drill bits to intensive wear from many active wear mechanisms as well as high mechanical and thermo-mechanical loading which may lead to premature failure due to overload or fatigue fracture. To ensure the required component lifetime and reliability in this challenging application, a large number...

Materials Science Department, CENIMAT|I3N and CEMOP/UNINOVA, Faculty of Sciences and Technology, NOVA University Lisbon, 2829-516 Caparica, Portugal.

A massive increase of the internet of things (IoT) nodes is happening nowadays, since almost every device has embedded electronics. However, this will induce a high quantity of electronic waste (e-waste) accumulation. To overcome this serious...

Hardmetals are used as tool materials in various areas such as metal machining or metal forming, where they are exposed to high temperatures and high loads. Hardmetals have good high-temperature properties, but these properties are influenced by the microstructure and operating condition. Therefore, knowledge of limits for their failure-proof application are important for the design of...

Featuring "ultralow power consumption" challenges all the components of a smart system: starting from a power saving sensing device (the key enabling component of the application), but also continuing with efficient signal conditioning, acquisition and processing electronics, and ending with low energy protocols in the components in charge of data comunications. In this talk we will present...

Due to its high hardness and wear resistance as well as its good chemical stability, chemical vapor deposited TiB2 serves as protective coating in machining of Ti and Al alloys. To prevent B diffusion into the substrate, typically a TiN diffusion barrier layer is deposited beneath the TiB2 layer. However, the sharp transition from the face-centered cubic (fcc) TiN with its tensile residual...

Advances in the miniaturization of electronics and manufacturing methods have empowered wearables with extremely fast processing capabilities while reducing their size at the same time. It has led to the widespread adoption of wearables in everyday consumer devices, various industrial applications, and personalized healthcare & remote diagnostics. With the increased computing power of wearable...

Variation in lifetime of used coated cemented carbide tools in cutting applications are evident, even when using the same machine, same cooling conditions as well as the same steel material.
The common steel classification only defines the chemical composition of the steel grades, but the frequency and size of non-metallic inclusions is not clearly determined.
This study examines this...

Devices for the Internet-of-Things are often placed in remote locations or are embedded in vehicles or machines and thus need to be energy-autonomous. Highly promising energy sources are perovskite-based solar cells, that have overwhelmed the field of photovoltaics with skyrocketing efficiencies, while simultaneously allowing light weight and cost efficient fabrication and hence a low...

Since the large automotive companies go ahead with the electrification of the power train, also the demand for more powerful electrochemical energy storage systems is growing. However not only the automotive industry requires more powerful accumulators. In the area of mobile consumer electronics, the proceedings of the last years are compensated by the rising energy demand of the devices. In...

Accurate prediction of the wear evolution and damage of rails and wheels is essential for effective maintenance processes to be achieved. Knowing with more certainty when grinding/turning or replacement is needed can help in planning the processes better which in turn will help reduce costs and keep availability of track and vehicles at an optimum.
There are very sophisticated multi-body...

The last few years showed the infrastructure managers that it is not only necessary to create and maintain a superstructure able to carry the loads from the trains but a system also being resilient to environmental impacts like floods, fire, landslides or else. At the same time a fast-rising importance of green travel possibilities and the shift from road towards rail traffic is happening, not...

To this date lithium dendrites remain one of the key challenges in solid-state Li-batteries (SSLB).1,2 The formation and growth of these dendrites cause an inevitable failure at charge rates far below the threshold set by industry (>3mA/cm2) and are believed to be driven by stress accumulation stemming from the deposited lithium itself. Upon reaching a critical pressure, the solid-state...

Currently railway turnouts have a significant higher demand for maintenance compared to standard / tangent track. The root cause behind this increased maintencance demand is based on the effect of higher forces in the wheel/ rail contact due to transition zones, e.g. in the crossing panel or in the switch panel.
In the European project Shift2Rail, voestalpine first analysed together with its...

The development of the key components of battery-electric and fuel cell vehicles, namely the battery pack and fuel cell system including the related cooling system and hydrogen/air media supply for the latter, is closely linked to different challenges with regards to performance, lifetime and safety. In the case of battery-electric vehicles, the engineers must specifically take care of the...

Energy systems based on solid oxide fuel cells (SOFCs) and solid oxide electrolysis cells (SOECs) are among the most promising future technologies for sustainable clean energy supply and storage. SOFCs convert the chemical energy of a fuel into electrical energy with high efficiency and low emissions. A major advantage of SOFC technology is its fuel flexibility. SOFCs are capable of converting...

Modelling of squats
Sandra Baltic, Timna Gschwandl, Werner Daves

Squat-type rail cracks are characterised by a localised depression of the rail-wheel running band. A squat-type crack typically starts on a rail head surface and grows to depths of a few millimetres. Such cracks can grow within month or few years to a size, that rails have to be replaced. As this damage type is a worldwide...

The SBB infrastructure is one of the most densely used networks in the world, with heavy, slow freight and fast, frequent passenger traffic running on the same tracks.
The maintenance of the assets is a major challenge, because service interruptions for maintenance have to be integrated into the timetable for a very long time (> 1 year).
Based on rail treatment, the presentation shows which...

Power transistors based on wide band gap semiconductors have become commercially available in recent years. In the case of power conversion for e-mobility, silicon carbide (SiC) power transistors are a serious competitor to established silicon technology due to their low on-state resistance at high breakdown voltage. However, raw SiC wafer cost is a key cost driver and currently limits its...

With current development in sensor technologies, data processing, numerical simulations, and life prediction methodologies, there are increasing possibilities for monitoring and predicting track health. This has led to an increased interest in so-called “digital twins”, i.e. digital models of the actual railway track. Ideally, a “digital twin” should be updated as the track characteristics...

In this talk, the evolution of hybrid printed electronics for flexibles and wearables applications will be reviewed. Hybrid integration leverages the strengths of flexible and printed electronics to manufacture compliant and large-area electronics and silicon-based technologies for computation and signal communication. Here we will address the state-of-the-art ultra-thin-chip (UTC) development...

Lithium (Li)-ion based batteries are one of the most used systems in decentralized storage systems, e-mobility or mobile electronic devices etc. However, an essential problem of state-of-the-art cells concerns the fast fading of the capacity during electrochemical cycling. The use of silicon (Si) as an active material in the anode provide promising prospects. The understanding of the...

A railway network consists of myriad important components that finally form a smoothly running railway infrastructure when optimally coordinated upon each other. Switches are of utmost importance in this context, as they allow trains to change between tracks during ongoing operation and thus enable trouble-free services. Such functionality is naturally associated with high costs, as the moving...

Railway turnouts feature discontinuities in wheel-rail contact geometry and track stiffness. These discontinuities results in large dynamic contact forces causing degradation of the rail surfaces and track irregularities over time.
Currently, researchers focus mostly on one damage mechanism at the time, however, the interplay and interconnection between those mechanisms have not yet been...

The Internet of Things (IoT) is based on a network of trillions of electronic components such as sensors and actuators, which must communicate with one another and perform intelligent action on the environment. Autonomous, wireless operation is the key enabling factor for most IoT applications, which poses significant challenges for the energy supply of such devices. In many cases, in fact,...

Various different damage mechanisms driven by local contact loads, contribute to material degradation during long-term railway operations. To assess the material specific damage behavior in crossings a numerical framework is proposed to predict the damage evolution based on three contact parameters. The framework transfers in-service load conditions to the local damage models using three...

The presented work shows a hybrid model based and data driven condition monitoring approach for railway crossings. A virtual sensor concept is used to estimate the location and the length of the transition area. The transition area is a well-known crossing state indicator, which is evaluated by service technicians during visual inspections to rate the crossing condition. This feature can be...

Continuous casting is the most dominating process in modern steelmaking, with more than 95 % of the annual world steel production. Currently, great effort is made to develop online-capable quality prediction systems based on fundamental metallurgical concepts with fast runtimes. The essential part of so-called “quality index” strategies is, of course, their industrial verification but also...

In this paper we present the results of the simulation of a dross particle growth from a zinc melt. It is shown that despite the isotropy of the interfacial kinetics used in the simulation, the hydrodynamics alone could introduce an anisotropy in dross particle growth, similar to the natural anisotropy. The natural interfacial kinetics in faceted crystal growth are responsible for the faster...

The requirements on new materials used in mobile communications are driven by the demand for higher data transfer rates. Single crystalline piezoelectric materials such as LiTaO3 and LiNbO3 have thereby qualified as substrates for precise and efficient frequency filters and are consequently employed in the newest 5G mobile communication network standards. Crystal growth in specific...

Thermophysical properties of materials and the optimization of the heat transfer are becoming more and more important for industrial applications of micro- and nanoelectronic devices. Thin layers in the micrometer to nanometer range are used to give specific functions to the devices. Since the thermophysical properties of thin layers differ from bulk material, this data is required for precise...

Mechanical properties of metals and alloys depend critically on the microstructure, for e.g., yield strength increases with a decrease in average grain size, also known as the Hall-Petch effect. During thermomechanical treatments, microstructure processes such as grain growth and recrystallization significantly modify the average grain size and grain size distributions. Both these processes...

High-temperature laser scanning confocal microscopy (HT-LSCM) represents an excellent in-situ technique to observe austenite grain growth at elevated temperatures. In manufacturing processes, the grain size represents an important material parameter, especially for surface defect sensibility during continuous casting. Controlling the austenite grain size in further production steps determines...

Nowadays, most steel grades are well described by commercial databases enabling to perform reliable calculations of thermodynamic properties and phase diagrams over a wide composition range. However, to further improve thermodynamic databases for advanced steels, e.g., silicon alloyed electrical steels, medium Mn-steels, or higher alloyed tool steels, there is still a need to provide new phase...

The production of steel coils with scrap material using an electric arc furnace (EAF) results in a very low CO2 emission compared to traditional production in blast furnace followed by basic oxygen steelmaking, but introduces many foreign elements by scrap. The impact of these foreign elements on the mechanical properties, such as the plastic strain ratio (r-value), is in many cases not...

The Materials Center Leoben (MCL) develops and implements simulation tools and software to characterize, understand and design materials properties at different length scales, using various methods closely interlinked with experiments. MCL constantly pursues novel and vanguardist Software development approaches. To streamline the software development workflow, MCL started the implementation...

The Materials Center Leoben has a broad spectrum of innovative, useful, and user-friendly software solutions for material, process and product development, covering different length scales and methods. Some examples at the macroscopic scale include tools to predict crack propagation in wheelset axles (INARA) and visualize residual stresses in rails (VRS). Going down to the atomistic level, the...

SAC305 (Sn–3.5 wt.% Ag–0.5 wt.% Cu) is one of the most promising alloys to replace Sn–Pb solder alloys in microelectronics packaging. During reliability testing, ball grid array (BGA) test vehicles are subjected to accelerated thermomechanical cycling in order to induce crack initiation and crack propagation. The thermomechanical behaviour of SAC305 solder balls varies widely because of the...

In recent years, 3D integration technology plays an important role with respect to improved functionality and miniaturization of microelectronic devices. Through Silicon Via (TSV) technology enables electrical connection through the different layers of the 3D stacks. Those metallized vertical vias are introduced by etching holes into the silicon. The holes are then either coated or filled with...

Keywords: residual stress state; finite element modeling; railway axle; cold rolling; corrosion fatigue
Wheelset axles are among the most safety-critical components in the railway area. Mechanical surface treatments like the cold rolling process introduce residual compressive stresses at the surface of such components. Furthermore, it increases the fatigue strength even under the influence of...

To cope with the ever-growing needs for high-performance materials, a strong ongoing trend exists worldwide towards installation of material development and processing platforms termed materials acceleration platforms (MAPs). A common element of these initiatives is the transition from stand-alone simulation or characterization tools towards integrated environments combining databases,...

The evolution from Digital Models to a Digital Shadow and a full Digital Twin is presented for a multi-physical lab-scale problem representing industrial manufacturing processes using induction hardening to produce components with defined material properties. The transfer to the industrial scale is a mid- to long-term process built on close cooperation between research and industry and must be...

The aim of this work is to calculate local hydrogen concentrations in high-strength steel fasteners. For quantification, both, the trap densities and binding energies must be known. We present a process and microstructure sensitive model to quantify trap densities and corresponding binding energies to study of the distribution of hydrogen and local concentrations within the component. With...

A carbon-containing magnesia refractory product (MgO−C) as it is applied in steel ladles of the secondary steel metallurgy was investigated for the Mode I fracture behaviour. Usually, it is determined with the wedge splitting test to quantify the thermal shock behaviour, the materials' brittleness or to gain input parameters for thermomechanical Finite Element (FE) simulations. For high...

Photonic quantum technologies relying on the generation and detection of light at the single-photon level play a central role in emerging quantum computing, quantum communication and quantum sensing applications. State-of-the-art experimental implementations most commonly place stringent requirements on the performance of the employed devices, components and systems, hence necessitating...

In power semiconductor applications, thin films are of utmost importance in terms of reliability. In order to design such reliable thin films, residual stresses determination and microstructural characterization plays a crucial role. Here, various advanced techniques like FE-EBSD, FESEM-TKD (Transmission Kikuchi diffraction) and high resolution angular EBSD (HR-EBSD) are carried out to perform...

Since 2013 zero-dimensional, spherical quantum dots (QDs) are used by the display industry for high-end devices with improved color gamut compared to non-QD LED TVs. In
contrast, the next generation of optoelectronic devices will most likely be based on quantum materials with superior core/shell structures like “Dot-in-GiantShell” (GS-QD), “Dot-in-Rod” (DR) or “Dot-in-Sheet” (DS)...

The principles of conventional residual stress analysis using XRD are explained and their further development to enable the determination of the residual stress depth profile are outlined. The actual investigations are focused on residual stress depth profiling concerning WC-Co hardmetals using X-ray diffraction techniques. Additionally, results for hardmetal samples coated with AlCrTiN layers...

This work presents a multi-stimuli responsive sensor for artificial skin applications. The sensor is responsive to surrounding changes in force, humidity and temperature. The developed design consists of a hydrogel core, responsive to temperature and humidity changes; and a piezoelectric shell for force detection. Swelling of the hydrogel core, in response to humidity and temperature,...

Chemical sensors based on metal oxides (MOx), are one of the most promising gas sensing devices due to their high sensitivity to numerous gases, fast response, miniaturization, and simple production. The detection principle of these sensors is a conductivity change of the MOx sensing material due to chemical reactions of gases with surface molecules. Cross sensitivities and interference to...

An appealing idea to material scientists is to characterize the flow behavior of materials with minimal experimental effort while guaranteeing highly reliable results. Nanoindentation is one candidate technique to achieve this objective. Although established as standard method to extract hardness and Young’s modulus, the technique is not yet fully exploited regarding the determination of...

Condition Monitoring (i.e. estimating a physical system's current fault state from accessible observations (sensor readings)) can sigificantly lower a systems' operating cost by facilitating longer service intervals and shorter service interventions. Model-Based Condition Monitoring (MBCM) uses inverse models to infer the current fault state. Constructing accurate, robust and compact inverse...

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The European industry needs to keep competitive advantage by addressing the needs for Industry 4.0 and be prepared for 5.0.

Already finalized European project Delphi4LED proposed new methods and standards to generate a first of a kind multi-domain LED digital twins. Compared to traditional approach, the newly developed LED digital models contributes to reduce the design phase thanks to...

Induction hardening involves multiple physical problems from the electromagnetic, thermal, mechanical and metallurgical domain. These highly nonlinear coupled problems are usually solved by applying finite element methods (FEM) thanks to the available physics-based knowledge in the form of partial differential equations (PDEs). However, the material properties are coupled to the PDEs and they...

The manufacturing industries have already started to incorporate data driven and hybrid techniques into their associated material processes where utilization of physical and data-driven technologies along with Machine Learning (ML) and smart data handling have recently gained a tremendous momentum. Optimizing process controls through digital twining and improving operations and maintenances...

Remaining useful life (RuL) model for electronic systems, e.g. for power electronics, deals with the prediction of possible service life and failures under different types of operating conditions. It is almost impossible to precisely predict future events; therefore, it is necessary to account for the different sources of uncertainty that affect lifetime estimations. Beside the RuL modelling...

This lecture will highlight various sensors and sensor applications for wired and wireless CbM solutions Analog Devices provides in vibration monitoring. It will inform about trends and some practical use-cases our offerings fit into.

Energy efficiency and saving in microelectronic devices goes along with thermal management, as their failure rate increases exponentially and their efficiency decreases linearly with the operating temperature. Due to the continuous trend of miniaturization, thermal management additionally gains importance and leads to an increase in device packing density. This triggers the need for heat...

The present work investigates the technical feasibility of a condition monitoring setup aiming at the detection of RCF cracks, so called head checks, in railway rails via a wayside (i.e. stationary) setup using surface acoustic waves (SAW) as detection principle. The experimental SAW setup consists of a pitch-catch setup using piezo transducers equipped with comb adaptors to excite and measure...

The development of drugs/vaccines is very expensive and comes with huge failure rates, financial risks. For companies to be successful portfolios need to balance financial risks, investments and potential revenues. Recent years have seen big pharmaceutical companies focusing on specific diseases or conditions, potentially as a mean to understand the financial risks and returns better. In this...

Condition monitoring of industrial milling tools is of vital importance in industrial production environments when trying to improve those processes that see ever-increasing demands in terms of productivity and process safety. Diagnosis of the damage state of end milling tools in real-time is crucial for the quality control of the produced workpieces. In the model-based condition monitoring...

Searching, finding and annotating patterns in time series data has become even more important with the advent of machine learning systems, which rely on massive amounts of training data to analyse, model and predict system behaviour. We present TimeFuse, a set of algorithms integrated in a software suite which enables engineers to find patterns in time series data based on selected similar...

The voestalpine Group’s High Performance Metals Division focuses on producing and processing high-performance materials and customer-specific services such as heat treatment, high-tech surface treatments, and additive manufacturing processes—increasingly using digital technologies. Thanks to its unique sales and service network, the division offers its customers material availability and...