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Stratospheric aerosol injection (SAI) has been proposed as a geoengineering strategy to mitigate global warming by increasing Earth's albedo. Silica-based materials, such as diamond-doped silica aerogels, have shown promising optical…
Nanoparticles have become increasingly interesting for a wide range of applications, because in principle it is possible to tailor their properties by controlling size, shape and composition. One of these applications is heterogeneous…
Aluminum alloys, the most widely utilized lightweight structural materials, predominantly depend on coherent complex-structured nano-plates to enhance their mechanical properties. Despite several decades of research, the atomic-scale…
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…
The interface chemistry of silicon nanocrystals (NCs) embedded in amorphous oxide matrix is studied through molecular dynamics simulations with the chemical environment described by the reactive force field model. Our results indicate that…
Silicon carbide (SiC) is an attractive semiconductor material for applications in power electronic devices. However, fabrication of a high-quality SiC/SiO${}_2$ interface has been a challenge. It is well-known that there is a great…
The advent of nanotechnology has hurtled the discovery and development of nanostructured materials with stellar chemical and physical functionalities in a bid to address issues in energy, environment, telecommunications and healthcare. In…
Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…
Multicomponent nanoparticles can be synthesized with either homogeneous or phase-segregated architectures depending on the synthesis conditions and elements incorporated. To understand the parameters that determine their structural fate,…
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…
Manipulating the way in which colloidal particles self-organise is a central challenge in the design of functional soft materials. Meeting this challenge requires the use of building blocks that interact with one another in a highly…
Metal-oxide interfaces with poor coherency have unique properties comparing to the bulk materials and offer broad applications in the fields of heterogeneous catalysis, battery, and electronics. However, current understanding of the…
In this paper, we study nanoparticles with constituent atoms ranging from dozens to hundreds of them. These types of particles display structural and magnetic properties that strongly depend on the number of constituents N. The metal…
We search for new superhard B-N-O compounds with an iterative machine learning (ML) procedure, where ML models are trained using sample crystal structures from evolutionary algorithm. We first use cohesive energy to evaluate the…
In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…
We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…
The silicon suboxide SiOx (x<2.0) offers promising industrial application possibilities ranging from electrodes in lithium-ion batteries, which are used widely in electrical vehicles and portable devices to sensing applications. Therefore,…
I present a strategy for unsupervised manifold learning on local atomic environments in molecular simulations based on simple rotation- and permutation-invariant three-body features. These features are highly descriptive, generalize to…
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…
A complete structure-preserving learning scheme for single-input/single-output (SISO) linear port-Hamiltonian systems is proposed. The construction is based on the solution, when possible, of the unique identification problem for these…