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Silicon exhibits several metastable allotropes which recently attracted attention in the quest for materials with superior (e.g. optical) properties, compatible with Si technology. In this work we shed light on the atomic-scale mechanisms…
Functionally graded materials (FGM) eliminate the stress singularity in the interface between two different materials and therefore have a wide range of applications in high temperature environments such as engines, nuclear reactors,…
The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstructures. For a given temperature, the effective interaction is…
We present a novel computational framework to simulate the electromechanical response of self-sensing carbon nanotube (CNT)-based composites experiencing fracture. The computational framework combines electrical-deformation-fracture finite…
In this paper theoretical and statistical/experimental criteria for determining the nanoscale strength of materials are proposed. In particular, quantized criteria in fracture mechanics, dynamic fracture mechanics and fatigue, as well as an…
BCC transition metals (TMs) exhibit complex temperature and strain-rate dependent plastic deformation behaviour controlled by individual crystal lattice defects. Classical empirical and semi-empirical interatomic potentials have limited…
Carbon Nanotubes (CNTs)-polymer composites are promising candidates for a myriad of applications. Ad-hoc CNTs-polymer composite fabrication techniques inherently pose roadblock to optimized processing resulting in microstructural defects…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
Electronic transport in semiconducting single-wall carbon nanotubes is studied by combined scanning gate microscopy and scanning impedance microscopy (SIM). Depending on the probe potential, SIM can be performed in both invasive and…
We explore a novel analysis framework for parameter inference with large-scale CMB polarization data. Our method uses simulation-based inference combined with the needlet internal linear combination (NILC) algorithm and…
This work presents a practical finite element modeling strategy, the Crack Element Method (CEM), for simulating the dynamic crack propagation in two-dimensional structures. The method employs an element-splitting algorithm based on the…
We report, through experimental observations and computer simulations, that atomic lattice interlocking can determine whether an object rolls or slides on a surface. We have quantitatively manipulated carbon nanotubes (CNTs) on a variety of…
Self-locking structures are often studied in macroscopic energy absorbers, but the concept of self-locking can also be effectively applied at the nanoscale. In particular, we can engineer self-locking mechanisms at the molecular level…
We characterise the influence of the segregation behaviours of two typical alloying elements, aluminium and nickel, on the interfacial cohesive properties of copper-rich precipitates in ferritic steels, with a view towards understanding…
A method is presented for the registration and correlation of intrinsic property maps of materials, including data from nanoindentation hardness, Electron Back-Scattered Diffraction (EBSD), Electron Micro-Probe Analysis (EPMA). This highly…
We develop and compare four interatomic potentials for iron: a simple machine-learned embedded atom method (EAM) potential, a potential with machine-learned two- and three-body-dependent terms, a potential with machine-learned EAM and…
The resistance to failure through tearing is a crucial mechanical property for the application of different elastomers. In this work, graphene nanoplatelets (GNPs) were introduced into a fluoroelastomer (FKM) matrix with the aim of…
Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystal nucleation and growth, vacancy motion, and glassy dynamics are challenging…
Metallic materials undergo irreversible deformation under mechanical loading, leading to intense local plastic localization that reduces their mechanical performance. We identify a new mechanism of plastic deformation localization that…
Inconel-718's compatibility with additive manufacturing (AM) has made it a center of attention for researchers. This paper focuses on how cooling rates affect the hardness of AM Inconel-718. To study the AM process, monocrystalline and…