Related papers: Energetics of Cs in Sigma3 grain boundary of 3C-Si…
Cesium (Cs) is a radioactive fission product whose release is of concern for Tristructural-Isotropic (TRISO) fuel particles. In this work, Cs diffusion through high energy grain boundaries (HEGBs) of cubic-SiC is studied using an ab-initio…
The inconclusive results of the previous first-principles studies on the \S3 \ grain boundaries (GBs) in \CISe\ reveal the importance of employing a method that can correctly describe the electronic structure of this solar-cell material. We…
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…
Molecular static simulations of 190 symmetric tilt grain boundaries in HCP metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results…
The silicon vacancy is a prominent intrinsic defect of cubic SiC (3C-SiC) to which much effort has been devoted so far, experimentally and theoretically. We calculate its properties using the GW approximation that does not suffer from the…
The macroscopic behavior of polycrystalline materials is influenced by the local variation of properties caused by the presence of impurities and defects. The effect of these impurities at the atomic scale can either embrittle or strengthen…
Grain boundaries play a critical role in applications of superconducting Nb$_3$Sn: in dc applications, grain boundaries preserve the material's inherently high critical current density by pinning flux, while in ac applications grain…
Synthetic driving force molecular dynamics simulations were utilized to survey grain boundary mobility in three classes of incoherent {\Sigma}3 twin boundaries: <112>, <110>, and <111> tilt boundaries. These boundaries are faceted on low…
Segregation of impurities to grain boundaries plays an important role in both the stability and macroscopic behavior of polycrystalline materials. The research objective in this work is to better characterize the energetics and length…
The effects of micro-alloying element, vanadium, on a bcc Fe \Sigma 3(111)[1-10] symmetric tilt grain boundary strength are studied using density functional theory calculations. The lowest energy configuration of the grain boundary…
Silver released from TRISO fuel particles can migrate through the SiC layer and deposit on reactor components, posing radiation hazards and operational challenges. Despite numerous proposed mechanisms, the precise pathway of silver…
The atomistic structure and energetics of the Sigma 13 (10-14)[1-210] symmetrical tilt grain boundary in alpha-Al2O3 are studied by first-principles calculations based on the local-density-functional theory with a mixed-basis…
One of the main challenges in the study of TRISO (Tristructural Isotropic) coated fuel particles is the understanding of the diffusion of fission products through SiC. Among the elements produced inside the uranium kernel, it has been…
We present a first-principles computational study of cation-Se $\Sigma$3 (112) grain boundaries in CuGaSe$_2$. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic…
A threshold dynamics model of grain growth that accounts for the anisotropy in the grain boundary energy has been used to simulate experimentally observed grain growth of polycrystalline Ni. The simulation reproduces several aspects of the…
We present a continuum model to determine the dislocation structure and energy of low angle grain boundaries in three dimensions. The equilibrium dislocation structure is obtained by minimizing the grain boundary energy that is associated…
Solute segregation in alloys is a key phenomenon which affects various material characteristics such as embrittlement, grain growth and precipitation kinetics. In this work, the segregation energies of Y, Zr, and Nb to a \textgreek{S}5…
The formation/binding energetics and length scales associated with the interaction between He atoms and grain boundaries in BCC alpha-Fe was explored. Ten different low Sigma grain boundaries from the <100> and <110> symmetric tilt grain…
Based on the formula for the number density of vacancies in a solid under the stress or tension, the model of grain boundary diffusion in crystalline solids is developed. We obtain the activation energy of grain boundary diffusion…
The grain boundaries, GBs, of corundum Cr2O3 are known to play an important role in the diffusion of ions within the oxide, which is an important phenomenon for the corrosion of the stainless steels. The extent of the growth of oxide layers…