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Multiscale techniques have been widely shown to potentially overcome the limitation of homogenization schemes in representing the microscopic failure mechanisms in heterogeneous media as well as their influence on their structural response…
Machine learning (ML) is shown to predict new alloys and their performances in a high dimensional, multiple-target-property design space that considers chemistry, multi-step processing routes, and characterization methodology variations. A…
This study explores Ti-containing complex concentrated alloys (CCAs) within the AlMoNbTiZr system, focusing on compositions located in regions of the Bo-Md diagram characterized by low bond order (Bo) and d-orbital energy level (Md). Four…
An elastic-visco-plastic thermomechanical model for the simulation of cold forming and subsequent sintering of ceramic powders is introduced and based on micromechanical modelling of the compaction process of granulates. Micromechanics…
Efficiently designing lightweight alloys with combined high corrosion resistance and mechanical properties remains an enduring topic in materials engineering. To this end, machine learning (ML) coupled ab-initio calculations is proposed…
Accurate predictions of thermo-mechanically coupled process in metals can lead to a reduction of cost and an increase of productivity in manufacturing processes such as forming. For modeling these coupled processes with the finite element…
Additively manufactured (AM) aluminum alloys with high strength and thermal stability have broad applications in turbine engines, vacuum pumps, heat exchangers, and many other industrial systems. Employing precipitates with an L1$_2$…
There is a growing consensus that solutions to complex science and engineering problems require novel methodologies that are able to integrate traditional physics-based modeling approaches with state-of-the-art machine learning (ML)…
Refractory complex concentrated alloys (RCCAs) are of significant interest for advanced high-temperature applications, owing to their broad compositional range and potential for attractive mechanical properties and oxidation resistance.…
In many common Al-Mg-Si alloys (6000 series) intermediate storage at or near 'room temperature' after solutionising leads to pronounced changes of the precipitation kinetics during the ensuing artificial ageing step at \approx 180{\deg}C.…
We report the experimental study of linear and nonlinear ac properties of two types of samples of MgB2 prepared by different technologies. A commercial sample (Alfa Aesar) demonstrates two stages of a broad phase transition, whereas…
We discuss the important aspects of synthesis and crystal growth of MgB2 under high pressure (P) and temperature (T) in Mg-B-N system, including the optimisation of P-T conditions for reproducible crystal growth, the role of liquid phases…
Machine Learning (ML) has impacted numerous areas of materials science, most prominently improving molecular simulations, where force fields were trained on previously relaxed structures. One natural next step is to predict material…
We study isothermal magnetization processes in the Cu-Al-Mn intermetallic alloy. Hysteresis is observed at temperatures below the spin-freezing of the system. The characteristics of the hysteresis cycles as a function of temperature and Mn…
The design of complex materials and the formation of specific patterns often arise from the properties of the individual building blocks. In this respect, colloidal systems offer a unique opportunity because nowadays they can be synthesized…
The future of space exploration and human settlement beyond Earth hinges on a deeper understanding of in space manufacturing processes. The unique physical conditions and scarcity of experimental data demand robust computational models to…
Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ranging from implicit solvation modeling through dielectric…
Metal-organic frameworks are a novel family of chemically diverse materials, which are of interest across engineering, physics, chemistry, biology, and medicine-based disciplines. Since the development of the field in its current form more…
First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…
Applied magnetic fields can alter phase equilibria and kinetics in steels; however, quantitatively resolving how magnetic, chemical, and elastic driving forces jointly influence the microstructure remains challenging. We develop a…