Related papers: Understanding defect structures in metal additive …
The mechanical responses of single crystalline Body-Centered Cubic (BCC) metals, such as molybdenum (Mo), outperform other metals at high temperatures, so much so that they are considered as excellent candidates for applications under…
We study numerically an atomistic model which is shown to exhibit a one--step crystal--to--amorphous transition upon decompression. The amorphous phase cannot be distinguished from the one obtained by quenching from the melt. For a…
Crystal defects crucially influence the properties of crystalline materials and have been extensively studied. Even for the simplest type of defect - the point defect - however, basic properties such as their diffusive behavior, and their…
From a process development perspective, diamond growth via chemical vapor deposition has made significant strides. However, challenges persist in achieving high quality and large-area material production. These difficulties include…
Pairs of atomic scale terraces on a single crystal metal surface can be made to merge controllably under suitable conditions to yield steps of double height and width. We study the effect of various physical parameters on the formation of…
Many alloys made by Additive Manufacturing (AM) require careful design of post-heat treatment as an indispensable step of microstructure engineering to further enhance the performance. We developed a high-throughput approach by fabricating…
Colloidal model systems allow studying crystallization kinetics under fairly ideal conditions with rather well characterized pair interactions and minimized external influences. In complementary approaches therefore experiment, analytic…
The use of molecular dynamics (MD) simulations has led to promising results to unravel the atomistic origins of adhesive wear, and in particular for the onset of wear at nanoscale surface asperities. However, MD simulations come with a high…
Melting is a high temperature process that requires extensive sampling of configuration space, thus making melting temperature prediction computationally very expensive and challenging. Over the past few years, I have built two methods to…
Parallel Molecular Dynamics simulations are conducted for describing growth on surfaces with different kind of roughness: a perfect ordered crystalline flat graphite surface, a disordered rough graphite surface and flat surface with an…
The extreme and repeated temperature variation during additive manufacturing of metal parts has a large effect on the resulting material microstructure and properties. The ability to accurately predict this temperature field in detail, and…
The structural evolution and dynamics of silver nanodrops Ag${}_{2896}$ (4.4 nm in diameter) during rapid cooling conditions has been studied by means of molecular dynamics simulations and electronic density of state calculations. The…
In the past, light-assisted cold collisions between laser cooled atoms have been widely studied in magneto-optical atom traps (MOTs). We describe here theoretical studies of dynamical interactions, specifically cold collisions, between…
Melting kinetics of polycrystalline materials is analyzed on the basis of a new model which explicitly couples homogeneous and heterogeneous melting mechanisms. The distinct feature of this approach lies in its ability to evaluate not only…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
Using a well defined soft model glass in the framework of Molecular Dynamics simulations, the inherent structures are probed by means of a recently developed deformation protocol that aims to capture the Dynamical Heterogeneities (DH), as…
Additive manufacturing (AM) enables enormous freedom for design of complex structures. However, the process-dependent limitations that result in discrepancies between as-designed and as-manufactured shapes are not fully understood. The…
The element of metastability is incorporated in the fluctuating nonlinear hydrodynamic description of the mode coupling theory (MCT) of the liquid-glass transition. This is achieved through the introduction of the defect density variable…
Additive manufacturing is becoming a technique with great prospects for the production of components with new designs or shapes that are difficult to obtain by conventional manufacturing methods. One of the most promising techniques for…
Climate change motivates the search for non-carbon-emitting energy generation and storage solutions. Metal hydrides show promising characteristics for this purpose. They can be further stabilized by tailoring the negative pressure of…