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X-ray Photoelectron Spectroscopy (XPS) is a powerful technique to probe chemical states and interfacial processes in battery materials, but a quantitative interpretation is often hindered by the complex, heterogeneous microstructures that…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
This thesis is divided into two parts, each of which supports constructing and using a lithium magneto-optical trap for cold collision studies: Part I: One outgoing channel of interest from cold collisions is the production of ion pairs. We…
With two minimal models, I study how electrode curvature affects the response of electrolytes to applied electrostatic potentials. For flat electrodes, Bazant et al. [Phys. Rev. E. 70, 021506 (2004)] popularized the "RC" timescale…
Particle-induced wear is a critical concern in bulk material handling systems, where abrasive interactions accelerate equipment degradation, increase maintenance needs, and raise operational costs. The Discrete Element Method (DEM) and…
Due to its exceptional lithium storage capacity silicon is considered as a promising candidate for anode material in lithium-ion batteries (LIBs). In the present work we demonstrate that methods of the soft X-ray emission spectroscopy…
Silicon (Si) anodes attract a lot of research attention for their potential to enable high energy density lithium-ion batteries (LIBs). Many studies focus on nanostructured Si anodes to counteract deterioration. In this work, we model LIBs…
Li$_xTM$O$_2$ (TM={Ni, Co, Mn}) are promising cathodes for Li-ion batteries, whose electrochemical cycling performance is strongly governed by crystal structure and phase stability as a function of Li content at the atomistic scale. Here,…
We investigate the role of microstructural bridging on the fracture toughness of composite materials. To achieve this, a new computational framework is presented that integrates phase field fracture and cohesive zone models to simulate…
Cracking Elements Method (CEM) is a numerical tool to simulate quasi-brittle fractures, which does not need remeshing, nodal enrichment, or complicated crack tracking strategy. The cracking elements used in the CEM can be considered as a…
This paper proposes physical-based, reduced-order electrochemical models that are much faster than the electrochemical pseudo 2D (P2D) model, while providing high accuracy even under the challenging conditions of high C-rate and strong…
We present a deformable Discrete Element Method (DEM) that extends the classical rigid-particle formulation through a reduced-order description of elastic grain-scale deformation. The method hinges on two developments. First, an energetic…
Lambda polarization can be measured through its self-analyzing weak decay, making it an ideal candidate for studying spin effects in high energy scatterings. In lepton-nucleon deeply inelastic scatterings (DIS), Lambda polarization…
An important objective of designing lithium-ion rechargeable battery cells is to maximize their rate performance without compromising the energy density, which is mainly achieved through computationally expensive numerical simulations at…
The techno-economic benefits of incorporating battery degradation into advanced control strategies necessitate the development of degradation diagnosis as an advanced function in battery management systems (BMSs). To address this, a…
A major challenge in the development of new battery materials is understanding their fundamental mechanisms of operation and degradation. Their microscopically inhomogeneous nature calls for characterization tools that provide operando and…
The XDEM multi-physics and multi-scale simulation platform roots in the Ex- tended Discrete Element Method (XDEM) and is being developed at the In- stitute of Computational Engineering at the University of Luxembourg. The platform is an…
Energy efficient, safe and reliable Li-ion batteries (LIBs) are required for a wide range of applications. Charging capabilities of thick electrodes still holding their stored high-energy is a most desirable characteristic in future…
Semiconductor devices are scaled down to the level which constituent materials are no longer considered continuous. To account for atomistic randomness, surface effects and quantum mechanical effects, an atomistic modeling approach needs to…
Key to advancing lithium-ion battery technology, and in particular fast charging capabilities, is our ability to follow and understand the dynamic processes occurring in operating materials under realistic conditions, in real time, and on…