Related papers: Investigation of process history and phenomenology…
The ability to predict the nature and amounts of plutonium emissions in industrial accidents, such as in solvent fires at PUREX nuclear reprocessing facilities, is a key concern of nuclear safety agencies. In accident conditions and in the…
Although the principal physical behaviour of a material is inherently connected to its fundamental crystal structure, the behaviours observed in the real-world are often driven by the microstructure, which for many polycrystalline…
Plasma electrolytic oxidation (PEO) is a technique used to create oxide-ceramic coatings on lightweight metals, such as aluminium, magnesium, and titanium. PEO is known for producing coatings with high corrosion resistance and strong…
Porous polymer films of Poly(ethylene oxide)(PEO) are synthesized by solution casting technique using gamma irradiated: (a) PEO powder (S-series) and (b) PEO - methanol solution (L-series). Pore phase forms instantaneously during…
We suggest and implement an approach for the bottom-up description of systems undergoing large-scale structural changes and chemical transformations from dynamic atomically resolved imaging data, where only partial or uncertain data on…
Machine-learning methods are nowadays of common use in the field of material science. For example, they can aid in optimizing the physicochemical properties of new materials, or help in the characterization of highly complex chemical…
Plasma electrolytic oxidation (PEO) processing of EV 31 magnesium alloy has been carried out in fluoride containing electrolyte under bipolar pulse current regime. Unusual PEO cathodic micro-discharges have been observed and investigated.…
Quantitative imaging methods, such as magnetic resonance fingerprinting (MRF), aim to extract interpretable pathology biomarkers by estimating biophysical tissue parameters from signal evolutions. However, the pattern-matching algorithms or…
The predictability of a certain effect or phenomenon is often equated with the knowledge of relevant physical laws, typically understood as a functional or numerically derived relationship between the observations and known states of the…
In this paper, 3D image data of ore particle systems is investigated. By combining X-ray micro tomography (XMT) with scanning electron microscope (SEM) based image analysis additional information about the mineralogical composition from…
In material research, structural characterization often requires multiple complementary techniques to obtain a holistic morphological view of the synthesized material. Depending on the availability of and accessibility of the different…
A longstanding computational challenge is the accurate simulation of many-body particle systems. Especially for deriving key characteristics of high-impact but complex systems such as battery materials and high entropy alloys (HEA). While…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
Stochastic processes have found numerous applications in science, as they are broadly used to model a variety of natural phenomena. Due to their intrinsic randomness and uncertainty, they are, however, difficult to characterize. Here, we…
The multifaceted physics of oxides is shaped by their composition and the presence of defects, which are often accompanied by the formation of polarons. The simultaneous presence of polarons and defects, and their complex interactions, pose…
We show that unsupervised machine learning can be used to learn physical and chemical transformation pathways from the observational microscopic data, as demonstrated for atomically resolved images in Scanning Transmission Electron…
Computed tomography (CT) can capture volumes large enough to measure a statistically meaningful number of micron-sized particles with a sufficiently good resolution to allow for the analysis of individual particles. However, the development…
The electronic structure and properties of PuO$_{2}$ and Pu$_{2}$O$_{3}$ have been studied from first principles by the all-electron projector-augmented-wave (PAW) method. The local density approximation (LDA)+$U$ and the generalized…
A predictive model for nanoparticle nucleation has not yet been successfully achieved. Classical nucleation theory fails because the atomistic nature of the seed has to be considered since geometrical structure as well as stoichiometry do…
A voxelization based post-processing algorithm is proposed to analyze the packing of non-spherical particle assemblies simulated using the Discrete Element Method. Voxelization of the particle data allows for isolating the geometric…