相关论文: Designing shape-memory-like microstructures in int…
Hierarchically designed mechanical metamaterials involve nested levels of structural organization, mimicking natural structures (such as bones, wood, and bird feathers) to create advanced functional materials. Compositional hierarchy, a…
We present a practical algorithm for partially relaxing multiwell energy densities such as pertain to materials undergoing martensitic phase transitions. The algorithm is based on sequential lamination, but the evolution of the…
Sublattice melting is the loss of order of one lattice component in binary or ternary ionic crystals upon increase in temperature. A related transition has been predicted in colloidal crystals. To understand the nature of this transition,…
Layered "mosaic" metal-halide perovskite materials display a wide-variety of microstructures that span the order-disorder spectrum and can be tuned via the composition of their constituent B-site octahedral species. Such materials are…
The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin film devices, coatings, and catalyst surfaces and plays an…
Needle-like twins are observed experimentally within the transition layer at the martensite-twinned martensite interface. We utilize a phase-field approach to investigate this microstructure. Our goal is to simulate the morphology of the…
Intrinsically low lattice thermal conductivity ($\kappa_l$) is a desired requirement in many crystalline solids such as thermal barrier coatings and thermoelectrics. Here, we design an advanced machine-learning (ML) model based on crystal…
To extend rational materials design and discovery into the space of metastable polymorphs, rapid and reliable assessment of their lifetimes is essential. Motivated by the early work of Buerger (1951), here we investigate the routes to…
Developing inverse design methods for functional materials with specific properties is critical to advancing fields like renewable energy, catalysis, energy storage, and carbon capture. Generative models based on diffusion principles can…
A natural embodiment for multifunctional materials combining energy-storing capabilities and structural mechanical properties are layered structures, similar to both laminate structural composites and electrochemical energy storage devices.…
Materials which can undergo extremely fast displacive transformations as well as very slow diffusive transformations are studied using a Ginzburg-Landau framework to understand the physics behind microstructure formation and…
Amorphous solids form an enormous and underutilized class of materials. In order to drive the discovery of new useful amorphous materials further we need to achieve a closer convergence between computational and experimental methods. In…
A flat sheet programmed with a planar pattern of spontaneous shape change will morph into a curved surface. Such metric mechanics is seen in growing biological sheets, and may be engineered in actuating soft matter sheets such as…
In this work, we conducted molecular dynamics simulations to study the fracture mechanism of ice crystals in a bulk phase and at ice-ice interfaces at the atomistic scale. We show that there exists a narrow disordered interfacial layer…
Deformation heterogeneities within microstructures of polycrystalline shape memory alloys (SMAs) during superelastic stressing are studied using both experiments and simulations. In situ X-ray diffraction, specifically the far-field high…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
As the length-scales of materials decrease, heterogeneities associated with interfaces approach the importance of the surrounding materials. Emergent electronic and magnetic interface properties in superlattices have been studied…
In this paper we introduce a 3D phenomenological model for shape memory behavior, accounting for: martensite reorientation, asymmetric response of the material to tension/compression, different kinetics between forward and reverse phase…
Shape memory alloys are remarkable 'smart' materials used in a broad spectrum of applications, ranging from aerospace to robotics, thanks to their unique thermomechanical coupling capabilities. Given the complex properties of shape memory…
Machine-learning interatomic potentials (MLIPs) offer a powerful avenue for simulations beyond length and timescales of ab initio methods. Their development for investigation of mechanical properties and fracture, however, is far from…