Related papers: Creating Continuously Graded Microstructures with …
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…
Grain boundaries (GBs) can critically influence the microstructural evolution and various materials properties. However, a fundamental understanding of GBs in high-entropy alloys (HEAs) is lacking because of the complex couplings of the…
The microstructure of polycrystalline materials consists of networks of grain boundaries (GBs) and triple junctions (TJs), along which three GBs meet. The evolution of such microstructures may be driven by surface tension (capillarity),…
Polar discontinuities and structural changes at oxide interfaces can give rise to a large variety of electronic and ionic phenomena. Related effects have been intensively studied in epitaxial systems, including ferroelectric domain walls…
Graphene nanostructures can be engineered with atomic precision to display customized electronic states with application in spintronics or quantum technologies. In order to take advantage of their full potential, their charge and spin state…
Graphene nanoribbons (GNRs) possess distinct symmetry-protected topological phases. We show, through first-principles calculations, that by applying an experimentally accessible transverse electric field (TEF), certain boron and nitrogen…
The generation of arbitrary polarization states of light is essential for optical communication and photonic information processing. Photonic crystal and metasurface platforms supporting bound states in the continuum (BICs) provide a…
A numerical investigation of grain-boundary (GB) grooving by means of the Level Set (LS) method is carried out. GB grooving is emerging as a key element of electromigration drift in polycrystalline microelectronic interconnects, as…
Phase transformations and crystallographic defects are two essential tools to drive innovations in materials. Bulk materials design via tuning chemical compositions has been systematized using phase diagrams. We show here that the same…
Field induced assembly of reconfigurable structures with complex hierarchical configurations has recently become an area of intense research with the promise for exciting applications in programmable self-assembly and nano/microstructure…
This paper investigates the statistical behavior of two-dimensional grain microstructures during grain growth under anisotropic grain boundary characters. We employ the threshold-dynamics method, which allows for unparalleled computational…
We present the results of molecular dynamics modeling on the structural properties of grain boundaries (GB) in thin polycrystalline films. The transition from crystalline boundaries with low mismatch angle to amorphous boundaries is…
Grain boundaries (GBs) in complex oxides play critical roles in governing their functional properties, which are intrinsically linked to their three-dimensional (3D) atomic configurations and local chemical environments that can deviate…
Grain boundaries (GBs) in polycrystalline materials are powerful sinks for irradiation defects. While standard theories assume that the sink efficiency of a grain boundary is defined solely by its character before irradiation, recent…
Grain boundary (GB) enthalpies in nanocrystalline (NC) $\mathrm {Pd_{90}Au_{10}}$ are studied after preparation, thermal relaxation and plastic deformation. By comparing results from atomistic computer simulations and calorimetry, we show…
High quality graphene nanoribbons (GNRs) grown by on-surface synthesis strategies with atomic precision can be controllably doped by inserting heteroatoms or chemical groups in the molecular precursors. Here, we study the electronic…
Interface-dominated materials such as nanocrystalline thin films have emerged as an enthralling class of materials able to engineer functional properties of transition metal oxides widely used in energy and information technologies. In…
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 initiation of intergranular corrosion at various types of grain boundaries (GBs) was studied at the nanometer scale on microcrystalline copper in 1 mM HCl aqueous solution. In situ Electrochemical Scanning Tunneling Microscopy (ECSTM)…
Grain boundaries (GBs) are ubiquitous defects in crystalline materials. However, they remain less explored in block copolymer ordered phases. Here, we develop a self-consistent field theory framework to investigate GB structure and…