Roadmap for focused ion beam technologies
The focused ion beam (FIB) is a powerful tool for fabrication, modification, and
characterization of materials down to the nanoscale. Starting with the gallium FIB, which was …
characterization of materials down to the nanoscale. Starting with the gallium FIB, which was …
Atomistic simulation of physical vapor deposition of optical thin films
FV Grigoriev, VB Sulimov - Nanomaterials, 2023 - mdpi.com
A review of the methods and results of atomistic modeling of the deposition of thin optical
films and a calculation of their characteristics is presented. The simulation of various …
films and a calculation of their characteristics is presented. The simulation of various …
Development of a ReaxFF potential for Ag/Zn/O and application to Ag deposition on ZnO
A new empirical potential has been derived to model an Ag–Zn–O system. Additional
parameters have been included into the reactive force field (ReaxFF) parameter set …
parameters have been included into the reactive force field (ReaxFF) parameter set …
[HTML][HTML] Helium bubbles in bcc Fe and their interactions with irradiation
The properties of helium bubbles in a body-centred cubic (bcc) Fe lattice have been
examined. The atomic configurations and formation energies of different He–vacancy …
examined. The atomic configurations and formation energies of different He–vacancy …
Locating the rate-limiting step of hydrogen conversion on Sr2Fe1. 5Mo0. 5O6 (0 0 1) surface: Implications for efficient SOFC anode design
Z Han, H Dong, Y Wu, Y Yang - Applied Surface Science, 2022 - Elsevier
Density functional theory (DFT) based first-principles calculations have been employed to
explore the hydrogen conversion mechanism on Sr 2 Fe 1.5 Mo 0.5 O 6 (SFM) surface …
explore the hydrogen conversion mechanism on Sr 2 Fe 1.5 Mo 0.5 O 6 (SFM) surface …
Interstitial loop transformations in FeCr
Abstract We improve the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC) algorithm
by integrating the Activation Relaxation Technique nouveau (ARTn), a powerful open-ended …
by integrating the Activation Relaxation Technique nouveau (ARTn), a powerful open-ended …
Kinetic activation–relaxation technique and self-evolving atomistic kinetic Monte Carlo: Comparison of on-the-fly kinetic Monte Carlo algorithms
We present a comparison of the Kinetic Activation–Relaxation Technique (k-ART) and the
Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC), two off-lattice, on-the-fly Kinetic …
Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC), two off-lattice, on-the-fly Kinetic …
Molecular dynamics simulations of the growth of Ge on Si
The initial stages of the growth of germanium on the dimer reconstructed Si (100) surface is
modelled using molecular dynamics (MD). Pyramidal island structures are observed to form …
modelled using molecular dynamics (MD). Pyramidal island structures are observed to form …
Atomic defects in titanium dioxide
T Minato - The Chemical Record, 2014 - Wiley Online Library
The functionality of solid materials is defined by the type and ordering of the constituent
atoms. By introducing defects that perturb the ordered structure, new functionality is created …
atoms. By introducing defects that perturb the ordered structure, new functionality is created …
Low-E glass improvement by the understanding and control of the Ag growth
Ag thin films are widely used in Low-E glass. High conductivity and low emissivity require a
film thickness of at least 10 nm, which is costly for the industry. The cost of Low-E coating …
film thickness of at least 10 nm, which is costly for the industry. The cost of Low-E coating …