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Magic-sized clusters (MSCs) are renowned for their identical size and closed-shell stability that inhibit conventional nanoparticle (NP) growth processes. Though MSCs have been of increasing interest, understanding the reaction pathways…
A multiscale approach based on molecular dynamics (MD) and kinetic Monte Carlo (kMC) methods is developed to simulate the dynamics of an $\langle \mathbf{a} \rangle$ screw dislocation in $\alpha$-Ti. The free energy barriers for the core…
The multiple scattering theory (MST) is a Green's function method that has been widely used in electronic structure calculations for crystalline disordered systems. The key property of the MST method is the scattering path matrix (SPM) that…
Multiple clustering aims at discovering diverse ways of organizing data into clusters. Despite the progress made, it's still a challenge for users to analyze and understand the distinctive structure of each output clustering. To ease this…
Mixing of miscible liquids is an essential process in multiple industrial settings, usually with the intent to homogenize the product. This seemingly simple process is in fact a complex hydrodynamic problem that has a direct impact on the…
We develop a coarse grained (CG) approach for efficiently simulating calcium dynamics in the endoplasmic reticulum membrane based on a fine stochastic lattice gas model. By grouping neighboring microscopic sites together into CG cells and…
Sequential Monte Carlo (SMC), also known as particle filters, has been widely accepted as a powerful computational tool for making inference with dynamical systems. A key step in SMC is resampling, which plays the role of steering the…
Crystalline GeSb2Te4 (GST) is remarkable material, as it allows to continuously tune the electrical resistance by orders of magnitude without involving a phase transition or stoichiometric changes, just by altering the short-range order.…
In this work we present a study of the low temperature magnetic phases of polycrystalline MnCr$_2$O$_4$ spinel through dc magnetization and ferromagnetic resonance spectroscopy (FMR). Through these experiments we determined the main…
Machine Learning approaches like clustering methods deal with massive datasets that present an increasing challenge. We devise parallel algorithms to compute the Multi-Slice Clustering (MSC) for 3rd-order tensors. The MSC method is based on…
For potentially wider applications of ceramics with dislocation-tuned mechanical and functional properties, it is pertinent to achieve dislocation engineering in polycrystalline ceramics. However, grain boundaries (GBs) in general are…
An elastic-visco-plastic thermomechanical model for the simulation of cold forming and subsequent sintering of ceramic powders is introduced and based on micromechanical modelling of the compaction process of granulates. Micromechanics…
Sequential Monte Carlo (SMC) is a class of algorithms that approximate high-dimensional expectations of a Markov chain. SMC algorithms typically include a resampling step. There are many possible ways to resample, but the relative…
Powdered and sintered MgB2 samples have been characterized through magnetic measurements performed from T = 5 K up to few degrees above the transition temperature of about 39 K. We found that the sintered samples behave as well-connected…
In this work, we developed an efficient approach to compute ensemble averages in systems with pairwise-additive energetic interactions between the entities. Methods involving full enumeration of the configuration space result in exponential…
Grain growth competition during solidification determines microstructural features, such as dendritic arm spacings, segregation pattern, and grain texture, which have a key impact on the final mechanical properties. During metal additive…
The design and development of a parallel plate shear cell for the study of large scale shear flows in granular materials is presented. The parallel plate geometry allows for shear studies without the effects of curvature found in the more…
We study a lattice gas of persistent walkers, in which each site is occupied by at most one particle and the direction each particle attempts to move to depends on its last step. We analyse the mean squared displacement (MSD) of the…
Experimental DSC and Avrami curves for the crystallization of metallic glasses demonstrate nucleation at grain boundaries and thus indicate their grain structure, which refutes the generally accepted idea of glass as a homogeneous frozen…
With an annual production amounting to 800 kilotons, ferrite magnets constitute the largest family of permanent magnets in volume, a demand that will only increase as a consequence of the rare-earth crisis. With the global goal of building…