相关论文: Anisotropic power diagrams for polycrystal modelli…

Molecular Dynamics (MD) simulations are essential for accurately predicting the physical and chemical properties of large molecular systems across various pressure and temperature ensembles. However, the high computational costs associated…

The accuracy and efficiency of a coarse-grained (CG) force field are pivotal for high-precision molecular simulations of large systems with complex molecules. We present an automated mapping and optimization framework for molecular…

We study the dynamics and morphology of grain growth with anisotropic energy and mobility of grain boundaries using a generalized phase field model. In contrast to previous studies, both inclination and misorientation of the boundaries are…

Topology optimization produces designs with intricate geometries and complex topologies that require advanced manufacturing techniques such as additive manufacturing (AM). However, insufficient consideration of manufacturability during the…

Generative machine learning models can potentially provide direct access to novel and relevant portions of the full chemical space, overcoming the cost of systematic sampling. However, the training of these models generally requires a large…

With the technology of artificial defects creating, we can tune the band structure and transport properties of many two-dimensional (2D) layered materials. One prototype materials system is the antidoted graphene sheet, where periodical…

We propose GrainGNN, a surrogate model for the evolution of polycrystalline grain structure under rapid solidification conditions in metal additive manufacturing. High fidelity simulations of solidification microstructures are typically…

Amorphous carbon (a-C) materials have diverse interesting and useful properties, but the understanding of their atomic-scale structures is still incomplete. Here, we report on extensive atomistic simulations of the deposition and growth of…

Characterizing the grain structure of polycrystalline material is an important task in material science. The present paper introduces the concept of generalized balanced power diagrams as a concise alternative to voxelated mappings. Here,…

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…

The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…

Predicting material properties of 3D printed polymer products is a challenge in additive manufacturing due to the highly localized and complex manufacturing process. The microstructure of such products is fundamentally different from the…

Microstructural evolution in structural materials is known to occur in response to mechanical loading and can often accommodate substantial plastic deformation through the coupled motion of grain boundaries (GBs). This can produce desirable…

We derive and introduce anisotropic effective pair potentials to coarse-grain solutions of semiflexible rings polymers of various lengths. The system has been recently investigated by means of full monomer-resolved computer simulations,…

During the last 15 years bottom-up on-surface synthesis has been demonstrated as an efficient way to synthesize carbon nanostructures with atomic precision, opening the door to unprecedented electronic control at the nanoscale. Nanoporous…

How does growth encode form in developing organisms? Many different spatiotemporal growth profiles may sculpt tissues into the same target 3D shapes, but only specific growth patterns are observed in animal and plant development. In…

Some remarkable generic properties, related to isostaticity and potential energy minimization, of equilibrium configurations of assemblies of rigid, frictionless grains are studied. Isostaticity -the uniqueness of the forces, once the list…

Drawings of highly connected (dense) graphs can be very difficult to read. Power Graph Analysis offers an alternate way to draw a graph in which sets of nodes with common neighbours are shown grouped into modules. An edge connected to the…

In this paper, we develop a new parallel auxiliary grid algebraic multigrid (AMG) method to leverage the power of graphic processing units (GPUs). In the construction of the hierarchical coarse grid, we use a simple and fixed coarsening…

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…