相关论文: Conditional Generative Modeling for Amorphous Mult…
The metallurgy and materials communities have long known and exploited fundamental links between chemical and structural ordering in metallic solids and their mechanical properties. The highest reported strength achievable through the…
Modeling the atomic structure of amorphous materials has long been a critical challenge in materials science. Recent advances in monolayer amorphous materials enable direct observation of their atomic structures, paving the way for a better…
Recent advances in materials discovery have been driven by structure-based models, particularly those using crystal graphs. While effective for computational datasets, these models are impractical for real-world applications where atomic…
Polymorphs are common in nature and can be stabilized by applying external pressure in materials. The pressure/strain can also be induced by the gradually accumulated radiation disorder. However, in semiconductors, the radiation disorder…
Materials properties depend strongly on chemical composition, i.e., the relative amounts of each chemical element. Changes in composition lead to entirely different chemical arrangements, which vary in complexity from perfectly ordered…
Peridynamics provides a versatile tool for fracture modelling in materials where fracture pathways cannot be predicted beforehand, but must be envisaged as an emergent features of the deformation process. One class of materials where this…
Industrial robots are designed as general-purpose hardware with limited ability to adapt to changing task requirements or environments. Modular robots, on the other hand, offer flexibility and can be easily customized to suit diverse needs.…
Amorphous materials lack long-range order but short-range order can still persist through the recurrence of similar local packing motifs. While the short-range order in bulk amorphous phases has been well studied and identified as an…
Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical composition, is a central problem of condensed matter physics. This extremely challenging problem is often termed…
Materials discovery is fundamental to advance next-generation technologies as well as for sustainable and circular economy. Beyond computational screening, generative models are efficient at finding materials with desired properties, via…
Amorphous particulate matter constitutes a wide range of natural and synthetic materials. Despite this ubiquity, the way in which these systems' disordered microstructure couples to their often subtle and complex dynamical behavior is not…
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…
Efficiently retrieving an enormous chemical library to design targeted molecules is crucial for accelerating drug discovery, organic chemistry, and optoelectronic materials. Despite the emergence of generative models to produce novel…
We present a genetic algorithm for the atomistic design and global optimisation of substitutionally disordered bulk materials and surfaces. Premature convergence which hamper conventional genetic algorithms due to problems with…
Determining atomistic structures from characterization data is one of the most common yet intricate problems in materials science. Particularly in amorphous materials, proposing structures that balance realism and agreement with experiments…
Topological phases of matter$\unicode{x2013}$comprising both insulators and semimetals$\unicode{x2013}$offer great potential for quantum applications, but identifying new candidates remains challenging due to expensive first-principles…
High-entropy alloys are widely modeled as homogeneously mixed surfaces, yet the validity of this assumption for catalytic prediction remains unclear. Here, we reproduce high-throughput experimental measurements using thermodynamic…
Modern materials science has historically been founded on combining restricted subsets of the periodic table, favoring high-purity, few-element systems. However, the demands of an emerging circular economy, together with the need to…
Synthetic polymeric materials underpin fundamental technologies in the energy, electronics, consumer goods, and medical sectors, yet their development still suffers from prolonged design timelines. Although polymer informatics tools have…
The physics of disordered media, from metallic glasses to colloidal suspensions, granular matter and biological tissues, offers difficult challenges because it often occurs far from equilibrium, in materials lacking symmetries and evolving…