Related papers: Dual phase patterning during a congruent grain bou…
Interfacial segregation and chemical short-range ordering influence the behavior of grain boundaries in complex concentrated alloys. In this study, we use atomistic modeling of a NbMoTaW refractory complex concentrated alloy to provide…
We describe numerical solutions of two non potential models of pattern formation in nonequilibrium systems to address the motion and decay of grain boundaries separating domains of stripe configurations of different orientations. We first…
We calculate the energy of a boundary between ferro- and antiferromagnetic regions in a phase separated double-exchange magnet in two and three dimensions. The orientation dependence of this energy can significantly affect the geometry of…
This study explores the intricate interactions between grain boundaries (GBs) and irradiation-induced defects in nanocrystalline iron, highlighting the role of dopants like copper. Utilizing molecular dynamics simulations, the research…
We develop a new Voronoi protocol, which is a space tessellation method, to generate fully dense (containing no voids) nanocrystalline models of copper (Cu) with precise grain size control; we also perform uniaxial tensile tests using…
A systematic study of phase separation effects in polycrystalline La_0.5 Ca_0.5 Mn O_3 obtained under different thermal treatments is reported. Samples with average grain size ranging from 200 to 1300 nm were studied. Magnetic and…
An original thermodynamically consistent large strains-based multiphase phase-field (PF) approach of Ginzburg-Landau type is developed for studying the grain boundary (GB)-induced martensitic transformations (MTs) in polycrystalline…
Within self-consistent field theory we study the phase behavior of a symmetrical binary AB polymer blend confined into a thin film. The film surfaces interact with the monomers via short range potentials. One surface attracts the A…
Significant grain growth is observed during the high-pressure phase transformations (PTs) at room temperature within an hour for various materials. However, no existing theory explains this phenomenon since nanocrystals do not grow at room…
A time domain finite element numerical study of impedance spectroscopy in composite electroceramics is presented. The simulations take into account the complexity of the realistic three dimensional granular structure including grains and…
We introduce a new coarse grain model capable of describing the phase behavior of two dimensional ferromagnetic systems with competing exchange and dipolar interactions, as well as an external magnetic field. An improved expression for the…
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…
We present a phase field model of solidification which includes the effects of the crystalline orientation in the solid phase. This model describes grain boundaries as well as solid-liquid boundaries within a unified framework. With an…
Molecular dynamics simulations were used to quantify mechanically-induced structural evolution in nanocrystalline Al with an average grain size of 5 nm. A polycrystalline sample was cyclically strained at different temperatures, while a…
Interfacial segregation can stabilize grain structures and even lead to grain boundary complexion transitions. However, understanding of the complexity of such phenomena in polycrystalline materials is limited, as most studies focus on…
We investigate the phase diagram of a two-component associating fluid mixture in the presence of selectively adsorbing substrates. The mixture is characterized by a bulk phase diagram which displays peculiar features such as closed loops of…
In the last decades severe plastic deformation techniques have gained increasing interest as they allow the production of bulk nanostructured materials with superior mechanical and functional properties. However, because of mechanically…
High energy x-ray diffraction microscopy was used to image the microstructure of $\alpha$-Fe before and after a 600 $^\circ$C anneal. These data were used to determine the areas, curvatures, energies, and velocities of approximately 40,000…
The complex arrangements of atoms near grain boundaries are difficult to understand theoretically. We propose a phenomenological (Ginzburg-Landau-like) description of crystalline phases based on symmetries and fairly general stability…
The energetics of transition and noble metal (Rh, Pd, Cu) vicinal surfaces, i.e., surface energy, step energy, kink energy and electronic interactions between steps, is studied at 0K from electronic structure calculations in the…