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Driving non-topological materials out of equilibrium using time-periodic perturbations, such as circularly-polarized laser light, is a compelling way to engineer topological phases. At the same time, topology has traditionally only been…
Neutron irradiation produces, within a few picoseconds, displacement cascades that are sequences of atomic collisions generating point and extended defects which subsequently affects the long-term evolution of materials. The diversity of…
Elastomeric mechanical metamaterials exhibit unconventional behaviour, emerging from their microstructures often deforming in a highly nonlinear and unstable manner. Such microstructural pattern transformations lead to non-local behaviour…
Due to their iconic linearly vanishing density of states near the zero-energy, half-filled two-dimensional Dirac materials in flat Euclidean and negatively-curved hyperbolic spaces exhibit dynamic mass generation only once a critical…
The objective of our research is to investigate the electrocatalytic properties of novel metal-free quantum dots (QDs) composed of the recently discovered 2D material penta-CN2, with the aim of replacing costly and scarce catalysts such as…
Transformation of amorphous carbon clusters into fullerenes under high temperature is studied using molecular dynamics simulations at microsecond times. Based on the analysis of both structure and energy of the system, it is found that…
In order to establish defined biomimetic systems, type I collagen was functionalised with 1,3-Phenylenediacetic acid (Ph) as aromatic, bifunctional segment. Following investigation on molecular organization and macroscopic properties,…
An electrocatalyst is needed to efficiently lower the reaction barriers to produce hydrogen through the H2 evolution reaction (HER). Recently, two-dimensional transition metal dichalcogenides (2D TMDs), such as the pure 2D monolayer MoTe2…
An important yet challenging aspect of atomistic materials modeling is reconciling experimental and computational results. Conventional approaches involve generating numerous configurations through molecular dynamics or Monte Carlo…
The field of single atom catalysis (SAC) has expanded greatly in recent years. While there has been much success developing new synthesis methods, a fundamental disconnect exists between most experiments and the theoretical computations…
Hydrogen is key in reducing greenhouse gas emissions in materials production. At the same time, it significantly affects mechanical properties, often causing unwanted embrittlement. However, rather than solely addressing these…
Identifying the regions responsible for plastic flow in amorphous solids remains an open problem, since structural disorder seems to prevent the direct application of concepts such as dislocations, topological defects that successfully…
This work presents an in-depth investigation of the properties of complexes composed of hydrogen, silicon or oxygen with carbon, which are major unintentional impurities in undoped GaN. This manuscript is a complement to our previous work…
The kinetic process of mechanical amorphization plays a central role in tailoring material properties. Therefore, a quantitative understanding of how this process depends on loading parameters is critical for optimizing mechanical…
Two dimensional (2D) materials with a finite band gap and high carrier mobility are sought after materials from both fundamental and technological perspectives. In this paper, we present the results based on the particle swarm optimization…
In heterostructures consisting of atomically thin crystals layered on top of one another, lattice mismatch or rotation between the layers results in long-wavelength moir\'e superlattices. These moir\'e patterns can drive significant band…
We have developed a multi-scale model for organic-inorganic hybrid perovskites (HPs) that applies quantum mechanical (QM) calculations of small HP supercell models to large coarse-grained structures. With a mixed quantum-classical hopping…
Amorphous interfacial complexions have been shown to restrict grain growth and improve damage tolerance in nanocrystalline alloys, with increased chemical complexity stabilizing the complexions themselves. Here, we investigate local…
As a two-dimensional material, graphene can be naturally obtained via epitaxial growth on a suitable substrate. Growth condition optimization usually requires an atomistic level understanding of the growth mechanism. In this article, we…
Establishing the structure-property relationship in amorphous materials has been a long-term grand challenge due to the lack of a unified description of the degree of disorder. In this work, we develop SPRamNet, a neural network based…