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Reduced dimensionality leads to emergent phenomena in quantum materials and there is a need for accelerated materials discovery of nanoscale quantum materials in reduced dimensions. Thermomechanical nanomolding is a rapid synthesis method…
Nanocrystalline bulk materials are desirable for many applications as they combine mechanical strength and specific electronic transport properties. Our bottom up approach starts with tailored nanoparticles. Compaction and thermal treatment…
The early stage of the reactive interdiffusion in the Cu-Al system was investigated at 350 {\textdegree}C and 300 {\textdegree}C thanks to in-situ transmission electron microscopy. A special care was given to find conditions where the…
Understanding the oxidation and reduction mechanisms of catalytically active transition metal nanoparticles is important to improve their application in a variety of chemical processes. In nanocatalysis the nanoparticles can undergo…
Monocrystalline silicon solar cells with photo-absorbing morphology can amplify light-trapping properties within the absorber layer and help to fabricate cost-effective solar cells. In this paper, the effect of different parameters namely…
Using molecular-dynamics simulation and finite-element modelling, we simulate nanoindentation into the three principal surfaces -- the (100), (110) and (111) surface -- of Cu and Al. In the elastic regime, the simulation data agree fairly…
Nanoparticle surface structural dynamics is believed to play a significant role in regulating functionalities such as diffusion, reactivity, and catalysis but the atomic-level processes are not well understood. Atomic resolution…
Solid-state amorphization of crystalline copper nanolayers embedded in a Cu64Zr36 metallic glass is studied by molecular dynamics simulations for different orientations of the crystalline layer. We show that solid-state amorphization is…
Femtosecond (fs) laser sintering enables ultrafast and spatially localized energy deposition, making it attractive for additive manufacturing of metal nanoparticles. However, undesired ablation during fs irradiation of copper (Cu)…
We report the effects of reducing surface asperity size at the nanometer scale on metallic surfaces by plasma-assisted surface modification processes using simulations and experiments. Molecular dynamics (MD) simulations were conducted by…
Investigating atom-surface interactions is the key to an in-depth understanding of chemical processes at interfaces, which are of central importance in many fields -- from heterogeneous catalysis to corrosion. In this work, we present a…
Ultracold chemical reactions of weakly bound triplet-state alkali-metal dimer molecules have recently attracted much experimental interest. We perform rigorous quantum scattering calculations with a new $ab\, initio$ potential energy…
Plasma-surface interactions during AlN thin film sputter deposition could be studied by means of reactive molecular dynamics (RMD) methods. This requires an interaction potential that describes all species as well as wall interactions…
We evaluate separation dependent van der Waal dispersion ($C_3$) coefficients for the interactions of the Li, Na, K and Rb alkali atoms with a graphene layer and with a single walled carbon nanotube (CNT) using the hydrodynamic and Dirac…
Nano-scale eutectics, such as rapid solidified Al-Si, exhibit enhanced yield strength and strain hardening but plasticity is limited by cracking of the hard phase (Si). Mechanisms that may suppress cracking and enable plastic co-deformation…
Further development of nuclear power plant technology relies heavily on materials durability under operating conditions. Estimating the materials performance in the operando tests is crucial. In this paper, the mechanical behavior of thin…
Metastable nanostructures are kinetically trapped in local energy minima featuring intriguing surface and material properties. To unleash their potential, there is a need for non-equilibrium processes capable of stabilizing a large range of…
The present work investigates the atomic interactions among Cu, Al, and Ni elements in bcc-iron matrix, focusing on the formation mechanism of nano-sized core-shell Cu precipitates. Using a combination of atom probe tomography (APT),…
Nanoparticles (NPs) make for intriguing heterogeneous catalysts due to their large active surface area and excellent and often size-dependent catalytic properties that emerge from a multitude of chemically different surface reaction sites.…
Sintering of alumina nanoparticles is of interest both from the view of fundamental research as well as for industrial applications. Atomistic simulations are tailor-made for understanding and predicting the time- and temperature-dependent…