Misfit-driven β′′′ precipitate composition and morphology in Mg-Nd alloys
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In the context of modelling biomass conversion processes, the accurate representation of biomass, which is a complex and highly variable material, is of crucial importance. This study provides a rather simple and flexible way to represent biomass, especial ...
The unusual chemistry of sulfur is illustrated by the tendency for catenation. Sulfur forms a range of open and closed S-n species in the gas phase, which has led to speculation on the composition of sulfur vapours as a function of temperature and pressure ...
Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivati ...
Vibrational spectroscopy is a fundamental tool to investigate local atomic arrangements and the effect of the environment, provided that the spectral features can be correctly assigned. This can be challenging in experiments and simulations when double pea ...
In this thesis, quantum chemical methods have been applied to elucidate the thermodynamics and the kinetics of reactions involving reactive species in water. Due to their high reactivity in water, many transient species are difficult to study by experiment ...
The use of low-dimensional dynamical systems as reduced models for plasma dynamics is useful as solving an initial value problem requires much less computational resources than fluid simulations. We utilize a data-driven modeling approach to identify a red ...
Age hardening induced by the formation of (semi)-coherent precipitate phases is crucial for the processing and final properties of the widely used Al-6000 alloys despite the early stages of precipitation are still far from being fully understood. This cruc ...
We investigate the minus-sign problem that afflicts quantum Monte Carlo (QMC) simulations of frustrated quantum spin systems, focusing on spin S = 1/2, two spatial dimensions, and the extended Shastry-Sutherland model. We show that formulating the Hamilton ...
We present a multimodel simulation approach, targeted at understanding the behaviour of comminution and the effect of grinding aids in industrial cement mills. On the atomistic scale, we use molecular dynamics (MD) simulations with validated force field mo ...
A comprehensive simulation approach integrating solidification, homogenization, and precipitation during aging has been used to predict the formation of gamma/gamma' microstructures in the AM1 nickel-based superalloy. The particle size distribution of intr ...