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The mechanism and products of the structural collapse of the metal-organic frameworks (MOFs) UiO-66, MIL-140B and MIL-140C upon ball-milling are investigated through solid state 13C NMR and pair distribution function (PDF) studies, finding…

Modular Active Cell Robots (MACROs) are a design paradigm for modular robotic hardware that uses only two components, namely actuators and passive compliant joints. Under the MACRO approach, a large number of actuators and joints are…

The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…

Metal-organic framework (MOF) derived materials formed through high temperature processes show great potential as catalysts. However, understanding of structure-property relationships between the initial MOF and the resulting MOF-derived…

The following scenarios of Re-embedding into SiO2-host by pulsed Re-implantation were derived and discussed after XPS-and-DFT electronic structure qualification: (i) low Re-impurity concentration mode -> the formation of combined…

Machine-learning interatomic potentials (MLIPs) offer a powerful avenue for simulations beyond length and timescales of ab initio methods. Their development for investigation of mechanical properties and fracture, however, is far from…

Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed…

Zirconia (ZrO2) and hafnia (HfO2) are leading candidates for replacing SiO2 as the gate insulator in CMOS technology. Amorphous versions of these materials (a-ZrO2 and a-HfO2)) can be grown as metastable phases on top of a silicon buffer;…

Model Order Reduction (MOR) can significantly reduce the computational cost of vibroacoustic simulations. While most MOR research focuses on single-domain systems (e.g., structural dynamics or computational fluid mechanics), this work…

Several amorphous silicon structures were generated using a classical molecular dynamics (MD) protocol of melting and quenching with different quenching rates. An analysis of the calculated electronic properties of these structures revealed…

This PhD thesis conducts a focused study of strongly correlated materials with localized electron orbitals. We have studied two real materials (LuNiO$_3$ and VO$_2$) and one model system, i.e., the Anderson impurity model. The thesis is…

Digital twins have emerged as a key technology for optimizing the performance of engineering products and systems. High-fidelity numerical simulations constitute the backbone of engineering design, providing an accurate insight into the…

We present the results of large scale computer simulations in which we investigate the structural and dynamic properties of silicate melts with the compositions (Na_2O)2(SiO_2) and (Al_2O_3)2(SiO_2). In order to treat such systems on a time…

Recent advances in machine learning have enabled large-scale atomic simulations with first-principles accuracy, allowing precise modeling of disordered materials such as glassy carbon (GC). However, conventional ab initio molecular dynamics…

Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…

We identify the atomic structure of the Au/Si(111)-5x2 surface by using density functional theory calculations. With seven Au atoms per unit cell, our model forms a bona fide 5x2 atomic structure, which is energetically favored over the…

As implemented in the commercialized device modeling software, the four-state nonradiative multi-phonon model has attracted intensive attention in the past decade for describing the physics in negative bias temperature instability (NBTI)…

We have performed an approximate ab initio calculation of vibrational properties of hydrogenated amorphous silicon (a-Si:H) using a molecular dynamics method. A 216 atom model for pure amorphous silicon (a-Si) has been employed as a…

The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…

Multimodal Industrial Anomaly Detection (MIAD), which utilizes 3D point clouds and 2D RGB images to identify abnormal regions in products, plays a crucial role in industrial quality inspection. However, traditional MIAD settings assume that…