Related papers: Understanding defect structures in metal additive …
Investigations of directionally solidifying melt pools during metal additive manufacturing (AM) reveal that the resulting subgrain cellular structures often grow along crystalline orientations different from the temperature gradient…
A thermodynamic framework has been developed for a class of amorphous polymers used in fused deposition modeling (FDM), in order to predict the residual stresses and the accompanying distortion of the geometry of the printed part (warping).…
The thermal and chemical evolution of gravitationally collapsing protostellar clouds is investigated, focusing attention on their dependence on metallicity. Calculations are carried out for a range of metallicities spanning the local…
Understanding elementary mechanisms behind solid-state phase transformations and reactions is the key to optimizing desired functional properties of many technologically relevant materials. Recent advances in scanning transmission electron…
In this paper we have explored computationally the solidification process of large nickel clusters. This process has the characteristic features of the first order phase transition occurring in a finite system. The focus of our research is…
Defects in the atomic lattice of solids are sometimes desired. For example, atomic vacancies, single ones or more elaborated defective structures, can generate localized magnetic moments in a non magnetic crystalline lattice. Increasing…
Using molecular dynamic simulations we study three families of continuous core-softened potentials consisting of two length scales: a shoulder scale and an attractive scale. All the families have the same slope between the two length scales…
We simulate collisions between two atoms, which move in an optical lattice under the dipole-dipole interaction. The model describes simultaneously the two basic dynamical processes, namely the Sisyphus cooling of single atoms, and the…
We present molecular dynamics simulations on the slow dynamics of a mixture of big and small soft-spheres with a large size disparity. Dynamics are investigated in a broad range of temperature and mixture composition. As a consequence of…
Through an integrated macroscale/mesoscale computational model, we investigate the developing shape and grain morphology during the melting and solidification of a weld. In addition to macroscale surface tension driven fluid flow and heat…
The nature of defects in amorphous materials, analogous to vacancies and dislocations in crystals, remains elusive. Here we explore their nature in a three-dimensional microscopic model glass-former which describes granular, colloidal,…
The field of additive manufacturing (AM) has advanced considerably over recent decades through the development of novel methods, materials, and systems. However, as the field approaches maturity, it is relevant to investigate the scaling…
We study by Molecular Dynamics simulation a dense one-component system of particles confined on a spherical substrate. We more specifically investigate the evolution of the structural and dynamical properties of the system when changing the…
The prediction of crystal properties is essential for understanding structure-property relationships and accelerating the discovery of functional materials. However, conventional approaches relying on experimental measurements or density…
Using molecular dynamics we investigate the thermodynamics, dynamics and structure of 250 diatomic molecules interacting by a core-softened potential. This system exhibits thermodynamics, dynamics and structural anomalies: a maximum in…
Crystals melt when thermal excitations or the concentration of defects in the lattice is sufficiently high. Upon melting, the crystalline long-range order vanishes, turning the solid to a fluid. In contrast to this classical scenario of…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
Nowadays, most structural integrity concepts rely on simplified isotropic ma-terial data that are used within continuum mechanics modeling approaches. In contrast, modern casting and forming processes yield complex microstruc-tures coming…
Motivated by results of the topological theory of glasses accounting for geometric frustration, we develop the simplest possible continuum mechanical model of defect dynamics in metallic glasses that accounts for topological, energetic, and…
To model and quantify the variability in plasticity and failure of additively manufactured metals due to imperfections in their microstructure, we have developed uncertainty quantification methodology based on pseudo marginal likelihood and…