Related papers: Understanding defect structures in metal additive …
Thermal fracture is prevalent in many engineering problems and is one of the most devastating defects in metal additive manufacturing. Due to the interactive underlying physics involved, the computational simulation of such a process is…
Cooling is the main process leading to the condensation of gas in the dark matter potential wells and consequently to star and structure formation. In a metal-free environment, the main available coolants are H, He, H$_2$ and HD; once the…
Additive manufacturing (AM) of metallic components promises many advantages over conventional manufacturing processes through high design flexibility across multiple length scales and precision coupled with an astonishing combination of…
In complex crystals close to melting or at finite temperatures, different types of defects are ubiquitous and their role becomes relevant in the mechanical response of these solids. Conventional elasticity theory fails to provide a…
With a goal of accelerating fabrication of additively manufactured components with precise microstructures, we developed a method for structural characterization of key features in additively manufactured materials and parts. The method…
In metals additive manufacturing (AM), materials and components are concurrently made in a single process as layers of metal are fabricated on top of each other in the near-final topology required for the end-use product. Consequently, tens…
Controlled crystallization, melting and vitrification are important fundamental processes in nature and technology. However, the microscopic details of these fundamental phenomena still lack understanding, in particular how the cooling rate…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
This paper reviews recent advances in the field of metallic glasses, focusing on the development of novel experimental techniques and in silico models. We discuss progress in experimental characterization, additive manufacturing, multiscale…
We present molecular dynamics simulations of the homogeneous (mechanical) melting transition of a bcc metal, vanadium. We study both the nominally perfect crystal as well as one that includes point defects. According to the Born criterion,…
The addition of metals to any gas can significantly alter its evolution by increasing the rate of radiative cooling. In star-forming environments, enhanced cooling can potentially lead to fragmentation and the formation of low-mass stars,…
We study the initial stages of homogeneous melting of a hexagonal ice crystal at coexistence and at moderate superheating. Our trajectory-based computer simulation approach provides a comprehensive picture of the events that lead to…
Condensation and frost formation degrade the heat transfer performance of air-conditioners and refrigerators. Yet, the frost formation mechanism has not been fully understood. In the present study, we numerically investigated H2O droplets…
We explore the use of characteristic temperatures derived from molecular dynamics to predict aspects of metallic Glass Forming Ability (GFA). Temperatures derived from cooling curves of self-diffusion, viscosity, and energy were used as…
The formation and subsequent growth of structural defects in an irradiated material can strongly influence the material's performance in technological and industrial applications. Predicting how the growth of defects affects material…
Point defects dictate the properties of many functional materials. The standard approach to modelling the thermodynamics of defects relies on a static description, where the change in Gibbs free energy is approximated by the internal…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
Understanding rapid solidification behavior at velocities relevant to additive manufacturing (AM) is critical to controlling microstructure selection. Although in-situ visualization of solidification dynamics is now possible, systematic…
A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…
We report Monte Carlo studies of a two-dimensional soft colloidal crystal confined in a strip geometry by parallel walls. The wall-particle interaction has corrugations along the length of the strip. Compressing the crystal by decreasing…