Related papers: Atomistically informed phase field study of austen…
Abnormal grain growth (AGG) was observed in rutile TiO2 formed by the thermal treatment of anatase TiO2 in the presence of zirconium silicate. This morphological behaviour was seen to occur in sintered powder compacts and thin films with…
We present experiments on the doublon growth morphology in directional solidification. Samples used are succinonitrile with small amounts of poly(ethylene oxide), acetone, or camphor as the solute. Doublons, or symmetry-broken dendrites,…
Anisotropic core-shell model of a nano-grained polycrystal, proposed recently for nanocrystalline copper, is applied to estimate elastic effective properties for a set of crystals of cubic symmetry. Materials selected for analysis differ in…
Grain growth is a ubiquitous and fundamental phenomenon observed in the cellular structures with the grain assembly separated by a network of grain boundaries, including metals and ceramics. However, the underlying mechanism of grain growth…
Previous simulation and experimental studies have shown that some grain boundaries (GBs) can couple to applied shear stresses and be moved by them, producing shear deformation of the lattice traversed by their motion. While this coupling…
We demonstrate a non-destructive approach to provide structural properties on the grain level for the absorber layer of kesterite solar cells. Kesterite solar cells are notoriously difficult to characterize structurally due to the…
An elementary model is developed for grain growth during the expansion stage of nova ejecta. Rather than suppressing grain formation, we argue that agglomeration of atoms by dust nuclei proceeds kinetically through induced dipole reactions…
We determine the non-equilibrium grain size distribution during the crystallization of a solid in $d$ dimensions at fixed thermodynamic conditions, for the random nucleation and growth model, and in absence of grain coalescence. Two…
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…
Zn induced liquid metal embrittlement (LME) is a major concern in particular for advanced high strength steels, which often contain a significant amount of austenite compared to established steel grades. Using density functional theory…
A thermodynamically consistent phase-field model is developed to study the non-isothermal grain coalescence during the sintering process, with a potential application to the simulation in unconventional sintering techniques, e.g. spark…
Grain Growth strongly influences the mechanical behavior of materials, making its prediction a key objective in microstructural engineering. In this study, several deep learning approaches were evaluated, including recurrent neural networks…
Local high strain in solid rocket motor grains is a primary cause of structural failure. However, traditional numerical simulations are computationally expensive, and existing surrogate models cannot explicitly establish geometric models…
Argyrodite solid electrolytes, such as Li$_6$PS$_5$Cl, exhibit some of the highest known superionic conductivities. Yet, the mechanistic understanding of Li$^+$ transport in realistic argyrodite microstructures -- where atomic-scale…
Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer…
We solve a coarsening system with small but arbitrary anisotropic surface tension and interface mobility. The resulting size-dependent growth shapes are significantly different from equilibrium microcrystallites, and have a distribution of…
Grain boundaries, the two-dimensional (2D) defects between differently oriented crystals, control mechanical and transport properties of materials. Our fundamental understanding of grain boundaries is still incomplete even after nearly a…
Segregation to defects, in particular to grain boundaries (GBs), is an unavoidable phenomenon leading to changed material behavior over time. With the increase of available computational power, unbiased quantum-mechanical predictions of…
We present an original approach for predicting the static recrystallization texture development during annealing of deformed crystalline materials. The microstructure is considered as a population of subgrains and grains whose sizes and…
A multi-phase field model is employed to study the microstructural evolution of an alloy undergoing liquid dealloying. The model proposed extends upon the original approach of Geslin et al. to consider dealloying in the presence of grain…