Related papers: Modeling solute-grain boundary interactions in a b…
We develop a fast and accurate machine-learned interatomic potential for the Mo-Nb-Ta-V-W quinary system and use it to study segregation and defects in the body-centred cubic refractory high-entropy alloy MoNbTaVW. In the bulk alloy, we…
This work presents a pilot study on a strained complex concentrated alloy based on refractory elements: MoNbTaTiZr. Initially, the as-cast and homogenization-annealed conditions were characterized. After casting, the alloy consists of two…
Grain boundaries (GBs) are defects originating in multi-crystalline silicon during crystal growth for device Si solar cell fabrication. The presence of GBs changes the coordination of Si, making it advantageous for charge carriers to…
Models of grain boundary energy are essential for predicting the behavior of polycrystalline materials. Typical models represent the minimum boundary energy as a function of macroscopic boundary parameters. An energy model may allow for…
A systematics of grain boundary (GB) segregation transitions and critical phenomena has been derived to expand the classical GB segregation theory. Using twist GBs as an example, this study uncovers when GB layering vs. prewetting…
To advance the understanding of microstructural evolution behavior in Mg-rare earth alloys, the effect of yttrium (Y) addition on static recrystallization and grain growth in Mg alloys was systematically investigated in extruded Mg-1wt.%Y…
We show that molecular dynamics (MD) simulations are capable of reproducing the drag of solute segregation atmospheres by moving grain boundaries (GBs). Although lattice diffusion is frozen out on the MD timescale, the accelerated GB…
We introduce a continuum framework for the energetics of particle-size segregation in bidisperse granular flows. Building on continuum segregation equations and a recent segregation flux model, the proposed framework offers general…
We present a methodology for the investigation of dislocation energetics in segregated alloys based on Monte Carlo simulations which equilibrate the topology and composition of the dislocation core and its surroundings. An…
Magnesium (Mg) alloys have emerged as promising materials due to their low density and high strength-to-weight ratio, offering a wide range of applications across multiple industries. Nevertheless, the inherent brittleness of Mg alloys…
It was recently reported that segregation of Zr to grain boundaries (GB) in nanocrystalline Cu can lead to the formation of disordered intergranular films [1,2]. In this study we employ atomistic computer simulations to study how the…
Interfacial nucleation is the dominant process of dislocation generation during the plastic deformation of nano-crystalline materials. Solute additions intended to stabilize nano-crystalline metals against grain growth, may segregate to the…
The influence of a chemically or electrically heterogeneous distribution of interaction sites at a planar substrate on the number density of an adjacent fluid is studied by means of classical density functional theory (DFT). In the case of…
Cadmium Telluride (CdTe) solar cell technology is a promising candidate to help boost green energy production. However, impurities and structural defects are major barriers to improving the solar power conversion efficiency. Grain…
The need for advanced functional materials is expected to provide a boost in powder metallurgy, where the impurities on powder surfaces is incorporated as at grain boundary segregation. This paper has three aims. First, we analyze whether…
Grain boundaries (GBs) can be used as traps for solute atoms and defects, and the interaction between segregants and GBs is crucial for understanding the properties of nanocrystalline materials. In this study, we have systematically…
Grain boundaries control a wide variety of bulk properties in polycrystalline materials, so simulation methods like density functional theory are routinely used to study their structure-property relationships. A standard practice for such…
Chromium depletion at grain boundaries (GBs) due to selective attack is a critical issue in the molten salt corrosion of NiCr alloys. Despite the importance of GBs in this process from numerous experimental studies, most theoretical work…
We present the results of atomistic and ab initio simulation of several different tilt grain boundaries (GB) in silicon. The boundary structures obtained with genetic algorithm turned out to have no coordination defects, i.e. all silicon…
Dispersion corrected density functional theory ($\omega$B97X-D DFT) method is used to study the molecular hydrogen adsorption in $Ni_nMg_m$ $(1\geq n\geq 3,1\geq m\geq9)$ clusters. All these clusters can effectively adsorb multiple $H_2$ in…