Related papers: Dual phase patterning during a congruent grain bou…
In this work we derive conditions that predict the existence of two-phase periodic-pattern grain boundary structures that are stable against coarsening. While previous research has established that elastic effects can lead to phase pattern…
Structural transformations at interfaces are of profound fundamental interest as complex examples of phase transitions in low-dimensional systems. Despite decades of extensive research, no compelling evidence exists for structural…
Grain boundaries can exist as different grain boundary phases (also called complexions) with individual atomic structures. The thermodynamics of these defect phases in high-angle grain boundaries were studied mostly with atomistic and phase…
In this work the coupled motion of two different phases of {\Sigma}5(210)[001] grain boundaries were investigated by molecular dynamics simulations of fcc Cu. The effect of interfacial structural phase transitions is shown to have a…
Grain boundaries dramatically affect the properties of polycrystalline materials because of differences in atomic configuration. To fully understand the relationship between grain boundaries and materials properties, systematic studies of…
Orientation effects on the resistivity of copper grain boundaries are studied systematically with two different atomistic tight binding methods. A methodology is developed to model the resistivity of grain boundaries using the Embedded Atom…
Segregation-induced structural transitions in metallic grain boundaries are studied with hybrid atomistic Monte Carlo/molecular dynamics simulations using Cu-Zr as a model system, with a specific emphasis on understanding the effect of…
Nanocrystalline metals, i.e. metals with grain sizes from 5 to 50 nm, display technologically interesting properties, such as dramatically increased hardness, increasing with decreasing grain size. Due to the small grain size, direct…
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural, energetic and kinetic properties of associated twin…
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…
Nanocrystalline metals, i.e. metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the…
Phase transformations in metallic grain boundaries (GBs) present significant fundamental interest in the context of thermodynamics of low-dimensional physical systems. We report on atomistic computer simulations of the Cu-Ag system that…
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 often exhibit ordered atomic structures. Increasing amounts of evidence have been provided by transmission electron microscopy and atomistic computer simulations that different stable and metastable grain boundary…
The grain boundary network of nanocrystalline Cu foils was modified by the systematic application of cyclic loadings and elevated temperatures having a range of magnitudes. Most broadly, the changes to the boundary network were directly…
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…
The study of grain boundary phase transitions is an emerging field until recently dominated by experiments. The major bottleneck in exploration of this phenomenon with atomistic modeling has been the lack of a robust computational tool that…
Grain boundaries facet due to anisotropic grain boundary energies: While the faceted boundary has a larger area than the corresponding straight boundary, a significantly lower energy of the facets compared to a straight segment can drive…
Segregation to grain boundaries affects their cohesion, corrosion and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregation and phase separation at grain boundaries, we derive a…
The dynamical mechanisms underlying the grain evolution and growth are of fundamental importance in controlling the structural properties of large-scale polycrystalline materials, but the effects of lattice ordering and distinct atomic…