相关论文: Parent grain reconstruction from partially or full…
We present a high-fidelity three dimensional computational framework for simulating the bulk mechanical behavior of granular aggregates composed of deformable brittle grains. Departing from classical discrete element methods (DEM), our…
Accurately and comprehensively representing crystal structures is critical for advancing machine learning in large-scale crystal materials simulations, however, effectively capturing and leveraging the intricate geometric and topological…
In this study, we present a novel approach along with the needed computational strategies for efficient and scalable feature engineering of the crystal structure in compounds of different chemical compositions. This approach utilizes a…
Zirconium (Zr) is an important engineering material with numerous practical applications. It undergoes martensitic $\alpha$ to $\omega$ phase transformation (PT) at pressures that vary from 0.67 GPa to 17 GPa under different loading…
Near-field and far-field high-energy diffraction microscopy and microcomputed tomography X-ray techniques were used to study a bulk single crystal nickel-titanium shape memory alloy sample subjected to thermal cycling under a constant…
The modelling of heterogeneous and architected materials poses a significant challenge, demanding advanced homogenisation techniques. However, the complexity of this task can be considerably simplified through the application of micropolar…
Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures. Previous networks trained on two million materials…
Electronic materials exhibiting phase transitions between metastable states (e.g., metal-insulator transition materials with abrupt electrical resistivity transformations) are challenging to decode. For these materials, conventional machine…
Two-scale topology optimization, combined with the design of microstructure families with a broad range of effective material parameters, is increasingly widely used in many fabrication applications to achieve a target deformation behavior…
Thermomechanical Controlled Processing (TMCP) is widely used to control the microstructure and properties of linepipe or high strength low alloy steels (HSLA). These steels are often joined by welding and used in demanding environments such…
Generative models have recently shown great promise for accelerating the design and discovery of new functional materials. Conditional generation enhances this capacity by allowing inverse design, where specific desired properties can be…
Acquiring reliable microstructure datasets is a pivotal step toward the systematic design of materials with the aid of integrated computational materials engineering (ICME) approaches. However, obtaining three-dimensional (3D)…
Components manufactured via Wire + Arc Additive Manufacturing are usually characterised by large columnar grains. This can be mitigated by introducing in-process cold-rolling; in fact, the associated local plastic deformation leads to a…
We explore the possibility for the reconstruction of the generative physical models describing interactions between atomic units in solids from observational electron microscopy data. Here, scanning transmission electron microscopy (STEM)…
Honeycomb-like microstructures have been shown to exhibit local elastic buckling under compression, with three possible geometric buckling modes, or pattern transformations. The individual pattern transformations, and consequently also…
We present TRex, a flexible and robust Tomographic Reconstruction framework using proximal algorithms. We provide an overview and perform an experimental comparison between the famous iterative reconstruction methods in terms of…
Accelerated materials discovery is an urgent demand to drive advancements in fields such as energy conversion, storage, and catalysis. Property-directed generative design has emerged as a transformative approach for rapidly discovering new…
Grain growth is a key process in the thermomechanical treatment of metals. Recently, the presence of local residual stresses within fully recrystallized grains has attracted increasing interest in connection with shear-coupled grain…
The main goal of our research is to develop an effective method with a wide range of applications for the statistical reconstruction of heterogeneous microstructures with compact inclusions of any shape, such as highly irregular grains. The…
Progress in the emerging fields of atomic and close-to-atomic scale manufacturing is underpinned by enhanced precision and optimization of laser-controlled nanostructuring. Understanding thin films' crystallographic orientations and…