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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…
Understanding the fracture mechanisms in composite materials across scales, from nano- to micro-scales, is essential for an in-depth understanding of the reinforcement mechanisms and designing the next generation of lightweight,…
We present molecular dynamics (MD) simulations of radiation damage in pure Fe nanoparticles (NP) and bimetallic FeCu core-shell nanoparticles (CSNP). The CSNP includes a perfect body centered cubic (bcc) Fe core coated with a face-centered…
The stress-driven motion of dislocations in crystalline solids, and thus the ensuing plastic deformation process, is greatly influenced by the presence or absence of various point-like defects such as precipitates or solute atoms. These…
This study theoretically investigated the magnetic properties and electronic structure of a graphene-based nano-spin-valve-like structure. Magnetic nickel layers on both sides of the graphene were considered. A spin-polarized…
Carbon nanomembranes (CNMs) are nanometer-thin disordered carbon materials that are suitable for a range of applications, from energy generation and storage, through to water filtration. The structure-property relationships of these…
We have employed the semidiscrete variational generalized Peierls-Nabarro model to study the dislocation core properties of aluminum. The generalized stacking fault energy surfaces entering the model are calculated by using first-principles…
Nanometer thin single-walled carbon nanotube (CNT) films collected from the aerosol chemical deposition reactors have gathered attention for their promising applications. Densification of these pristine films provides an important way to…
The intrinsic stacking-fault energies and free energies for Ag, Cu, and Ni are derived from molecular-dynamics simulations using the empirical tight-binding potentials of Cleri and Rosato [Phys. Rev. B 48, 22 (1993)]. While the results show…
Next-generation neutrino oscillation experiments such as DUNE require percent-level knowledge of neutrino--nucleon interaction cross sections. The nucleon axial form factor $F_A(Q^2)$, parameterized by the axial mass $\MA$, is the dominant…
Machine learning interatomic potentials (ML-IAPs) enable quantum-accurate, classical molecular dynamics simulations of large systems, beyond reach of density functional theory (DFT). Yet, their efficiency and ability to predict systems…
Niobium (Nb) and its alloys are extensively used in various technological applications owing to their favorable mechanical, thermal and irradiation properties. Accurately modeling Nb under irradiation is essential for predicting…
We are proposing a novel fabrication method for single crystal diamond scanning probes, exploiting the method of Faraday cage angled etching (FCAE). Electron-beam lithography (EBL) and inductively coupled plasma (ICP) etching as…
The interaction of crystalline defects leads to strain hardening in bulk metals. Metals with high stacking fault energy (SFE), such as aluminum, tend to have low strain hardening rates due to an inability to form stacking faults and…
A promising approach to deform metallic-intermetallic composite materials is the application of electric current pulses during the deformation process to achieve a lower yield strength and enhanced elongation to fracture. This is known as…
The yield surface in crystal plasticity can be approached from various directions during mechanical loading. We consider the competition between nanoindentation and tensile loading towards plastic yielding. For this purpose, we develop a…
We studied the magnetic properties of ferromagnetic-semiconductor composites based on nickel and porous-GaN, motivated by the effort to couple magnetic and semiconductor functionality. Nickel-infiltrated and nickel-coated (laminated…
Friction force acting on silver and nickel nanoparticles sheared on a graphene sheet in different lateral directions is investigated using classical molecular dynamics simulations. The results reveal the existence of frictional anisotropy…
Laser-induced forward transfer (LIFT) printing is a versatile technique to realize micro/nano-scale additive manufacturing of functional materials, including metals and semiconductors. However, the crystallization phenomena during LIFT…
Ni-based superalloys have been the subject of enormous usage in scenarios where the loading is heavy and often occurs at elevated temperatures. The strengthening mechanisms that come into play within the metallic lattice have been studied…