Related papers: Towards quantitative inference of nanoscale defect…
Modeling semicoherent metal-metal interfaces has so far been performed using atomistic simulations based on semiempirical interatomic potentials. We demonstrate through more precise ab-initio calculations that key conclusions drawn from…
Existing methods for calculating substructure characteristic modes require treating interconnected metal structures as a single entity to ensure current continuity between different metal bodies. However, when these structures are treated…
Accurately quantifying swelling of alloys that have undergone irradiation is essential for understanding alloy performance in a nuclear reactor and critical for the safe and reliable operation of reactor facilities. However, typical…
Materials informatics is increasingly used to support modelling, analysis and design across the length scales of materials science, from atomistic simulations to microstructural characterisation and continuum descriptions. Despite rapid…
Atomic-scale mapping of the chemical elements in materials is now possible using aberration-corrected electron microscopes but delocalization and multiple scattering can confound image interpretation. Here we report atomic-resolution…
Experimental and theoretical studies of colloidal nanoparticles have primarily focused on accurate characterization and simulation of observable characteristics, such as resonant wavelength. In this Letter, we tackle the optimal design of…
Emerging quantum technologies require precise control over quantum systems of increasing complexity. Defects in diamond, particularly the negatively charged nitrogen-vacancy (NV) center, are a promising platform with the potential to enable…
Industrial defect detection is vital for upholding product quality across contemporary manufacturing systems. As the expectations for precision, automation, and scalability intensify, conventional inspection approaches are increasingly…
Many materials contain extended defects of nanosize scale, such as dislocations, cracks, pores, polymorphic inclusions, and other embryos of competing phases. When one is interested not in the precise internal structure of a sample with…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
Additive Manufacturing (AM) is transforming the manufacturing sector by enabling efficient production of intricately designed products and small-batch components. However, metal parts produced via AM can include flaws that cause inferior…
Nowadays, most structural integrity concepts rely on simplified isotropic ma-terial data that are used within continuum mechanics modeling approaches. In contrast, modern casting and forming processes yield complex microstruc-tures coming…
Metallography is crucial for a proper assessment of material's properties. It involves mainly the investigation of spatial distribution of grains and the occurrence and characteristics of inclusions or precipitates. This work presents an…
We introduce a number of techniques in quantitative convergent-beam electron diffraction under development by our group and discuss the basis for measuring interatomic electrostatic potentials (and therefore also electron densities),…
In alloys exhibiting substitutional disorder, the variety of atomic environments manifests itself as a `disorder broadening' in their core level binding energy spectra. Disorder broadening can be measured experimentally, and in principle…
New insights into transport properties of nanostructures with a linear dispersion along one direction and a quadratic dispersion along another are obtained by analysing their spectral stability properties under small perturbations.…
Quantum defects are atomic defects in materials that provide resources to construct quantum information devices such as single-photon emitters (SPEs) and spin qubits. Recently, two-dimensional (2D) materials gained prominence as a host of…
Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are often strongly correlated, which has led to a proliferation…
The continuous scaling of semiconductor-based technologies to micron and sub-micron regimes has resulted in higher device density and lower power dissipation. Many physical phenomena such as self-heating or current leakage become…
As semiconductor devices scale to new dimensions, the materials and designs become more dependent on atomic details. NEMO5 is a nanoelectronics modeling package designed for comprehending the critical multi-scale, multi-physics phenomena…