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Grain growth competition during solidification determines microstructural features, such as dendritic arm spacings, segregation pattern, and grain texture, which have a key impact on the final mechanical properties. During metal additive…
While computational methods for the study of point defects in materials have received significant attention, methods for the investigation of grain boundaries require further development. In this study, we applied a genetic algorithm to…
The ability to use external magnetic fields to influence the microstructure in polycrystalline materials has potential applications in microstructural engineering. To explore this potential and to understand the complex interactions between…
Defect engineering in two-dimensional (2D) materials is essential for advancing applications such as gas sensing, single-atom catalysis, and guided nanoparticle self-assembly, enabling the creation of materials with tailored…
Amorphous grain-boundary (GB) complexions in thermally stable nanocrystalline alloys are commonly assumed to be structurally homogeneous, yet their disordered nature makes them susceptible to local short-range ordering (SRO). The influence…
The interfacial structure of a silicon grain boundary (Si-GB) plays a decisive role on its chemical functionalization and has implications in diverse physical-chemical properties of the material. Therefore, GB interface is particularly…
Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons show interesting properties due to reduced dimensionality, quantum confinement, and edge states. Tang et…
We study the impact of lithography imperfections on quasi-bound states in the continuum (quasi-BICs) supported by a one-dimensional metasurface of Ge$_2$Sb$_2$Te$_5$ (GST) bars with trapezoidal deviations from rectangular cross-sections.…
Systematic microstructure design requires reliable thermodynamic descriptions of each and all microstructure elements. While such descriptions are well established for most bulk phases, thermodynamic assessment of crystal defects is…
The presence of defects such as vacancies in solids has prominent effects on their mechanical properties. It not only modifies the stiffness and strength of materials, but also changes their morphologies. The latter effect is extremely…
We present quantum-based simulations of single grain boundary reflectivity of electrons in metals, Cu and Ag. We examine twin and non-twin grain boundaries using non-equilibrium Green's function and first principles methods. We also…
The deformation and fatigue crack nucleation mechanisms were studied by means of slip trace analysis and secondary electron microscopy in a textured AZ31B-O Mg alloy subjected to fully-reversed cyclic deformation at two different cyclic…
In this study, we investigate the ion-irradiation-induced phase transition in gallium oxide (Ga2O3) from the $\beta$ to the $\gamma$ phase, the role of defects during the transformation, and the quality of the resulting crystal structure.…
Grain boundaries have extensive influence on the performance of crystal materials. However, the atomic-scale structure and its relation with local and crystallographic symmetries remain elusive in low-symmetry crystals. Herein, we find that…
The phase stability and transformation between hexagonal close-packed (hcp) {\alpha}-phase and body-centered cubic (bcc) \b{eta}-phase in titanium (Ti) alloys are critical to their mechanical properties and manufacturing processes for…
Grain boundary segregation controls properties of polycrystalline materials such as their susceptibility to intergranular cracking. It is of interest to engineer alloy chemistry to enhance grain boundary cohesion to prevent intergranular…
Magnesium (Mg) and its alloys hold great potential as an energy-saving structural material for automative, aerospace applications. However, the use of Mg alloys has been limited due to poor ductility and formability. Poor mechanical…
Grain boundary (GB) migration stands as a linchpin process governing microstructural evolution in polycrystalline materials. Over the past decade, the concept of shear coupling, quantified through the shear coupling factor, has transformed…
The incredible thermo-mechanical properties of biological materials arise from the microscopic scale due to a complex hierarchical mechanism, regulated by microinstabilities at the molecular level. The description of such complex structures…
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…