Related papers: Grain incompatibility determines the local structu…
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…
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…
A continuum dislocation model of formation of grains whose boundaries have a non-vanishing thickness is proposed. For a single crystal deforming in simple shear the lamellar structure of grains with thin layers containing dislocations as…
Amorphous grain boundary complexions have been shown to be radiation tolerant interfaces that can also reduce grain boundary embrittlement, marking them as favorable microstructural features. However, the incorporation of these features…
Grain boundaries are thermodynamically unstable. Hence, their properties should be path-dependent: grain boundaries in nanocrystals prepared using different methods might exhibit different properties. Using molecular dynamics simulations,…
Due to the lack of long-range order, it remains challenging to characterize the structure of disordered solids and understand the nature of the glass transition. Here we propose a new structural order parameter by taking into account…
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…
Amorphous interfacial complexions are particularly resistant to radiation damage and have been primarily studied in alloys with good glass-forming ability, yet recent reports suggest that these features can form even in immiscible alloys…
In this paper we address the characterization of the structure of condensed materials, periodic and non-periodic. Carrying out an extensive study of over 7000 different groundstate structures of a 2D lattice model of binary packing, we find…
Most metallic and ceramic materials are comprised of a space-filling collection of crystalline grains separated by grain boundaries. While this grain structure has been studied for more than a century, there few rigorous results regarding…
Spontaneous self-assembly of hard convex polyhedra are known to form orientationally disordered crystalline phases, where particle orientations do not follow the same pattern as the positional arrangement of the crystal. A distinct type of…
Understanding and controlling the properties and dynamics of topological defects is a lasting challenge in the study of two-dimensional materials, and is crucial to achieve high-quality films required for technological applications. Here…
Polycrystalline materials can be viewed as composites of crystalline particles or grains separated from one another by thin amorphous grain boundary (GB) regions. While GB have been exhaustively investigated at low temperatures, where these…
We design, fabricate and test heterogeneous architected polycrystals, composed of hard plastomers and soft elastomers, which thus show outstanding mechanical resilience and energy dissipation simultaneously. Grain boundaries that separate…
To investigate the barrier effect of grain boundaries on the propagation of avalanche-like plasticity at the atomic-scale, we perform three-dimensional molecular dynamics simulations by using simplified polycrystal models including…
Using the Fundamental-Measure Density Functional Theory, we have studied theoretically the phase behavior of extremely confined mixtures of parallel hard squares in slit geometry. The pore width is chosen such that configurations consisting…
A systematic investigation is presented of grain boundaries and grain boundary networks in two dimensional flexible membranes with crystalline order. An isolated grain boundary undergoes a buckling transition at a critical value of the…
Crystalline or polycrystalline systems governed by odd elastic responses are known to exhibit complex dynamical behaviors involving self-propelled dynamics of topological defects with spontaneous self-rotation of chiral crystallites.…
Crystal defects are often rationalized through broken-bond counting via the nearest neighbor coordination number. In this work, we highlight that this perspective overlooks intrinsic heterogeneities in interatomic spacing that decisively…
Grain boundaries have been shown to dramatically influence the behavior of relatively simple materials such as monatomic metals and binary alloys. The increased chemical complexity associated with multi-principal element alloys is…