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We study atomic systems that are in the frequency range of optical atomic clocks and have enhanced sensitivity to potential time-variation of the fine structure constant, alpha. The high sensitivity is due to coherent contributions from…
Electron capture (EC) isotopes are known to provide constraints on the low energy behavior of cosmic rays (CRs), such as re-acceleration. Here we study the EC isotopes within the framework of the dynamic spiral-arms CR propagation model in…
The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…
We present NIR synthetic spectra based on PHOENIX stellar atmosphere models of typical early and mid M dwarfs with varied C and O abundances. We apply multiple recently published methods for determining M dwarf metallicity to our models to…
Applied magnetic fields can alter phase equilibria and kinetics in steels; however, quantitatively resolving how magnetic, chemical, and elastic driving forces jointly influence the microstructure remains challenging. We develop a…
The thermal behavior of free and alumina-supported iron-carbon nanoparticles is investigated via molecular dynamics simulations, in which the effect of the substrate is treated with a simple Morse potential fitted to ab initio data. We…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…
We aim to investigate relationships between select processing parameters or inputs (composition, temperature, annealing time) and two structural parameters, specifically, the mean radius and volume fraction of the Fe$_3$Si nanocrystals. To…
Structural defects in materials such as vacancies, grain boundaries, and dislocations may trap hydrogen and a local accumulation of hydrogen at these defects can lead to the degradation of the materials properties. An important aspect in…
Amorphous carbon (a-C) materials have diverse interesting and useful properties, but the understanding of their atomic-scale structures is still incomplete. Here, we report on extensive atomistic simulations of the deposition and growth of…
The earlier-developed ab initio model and the kinetic Monte Carlo method (KMCM) are used to simulate precipitation in a number of iron-copper alloys with different copper concentrations x and temperatures T. The same simulations are also…
Relativistic atomic structure calculations for electric dipole E1, electric quadrupole E2 and magnetic dipole M1 transition probabilities among the first 80 fine-structure levels of Fe VI, dominated by configurations 3d^3, 3d^24s, and…
Metal-Oxide-Semiconductor (MOS) structures containing 74Ge nanocrystals (NC-Ge) imbedded inside the SiO_2 layer were studied for their capacitance characterization. Ge atoms were introduced by implantation of 74Ge+ ions with energy of 150…
In carbon-therapy, the interaction of the incoming beam with human tissues may lead to the production of a large amount of nuclear fragments and secondary light particles. An accurate estimation of the biological dose deposited into the…
This work gives insights into processing and characterisation of bulk nanocrystalline FeCr materials. The investigated FeCr alloys, consisting of 30, 50 and 70 at.% ferromagnetic Fe and remaining anti-ferromagnetic Cr, are processed by arc…
Understanding the atomic structure of magnetite-carboxylic acid interfaces is crucial for tailoring nanocomposites involving this interface. We present a Monte Carlo (MC)-based method utilizing iron oxidation state exchange to model…
Metallic quantum critical phenomena are believed to play a key role in many strongly correlated materials, including high temperature superconductors. Theoretically, the problem of quantum criticality in the presence of a Fermi surface has…
Cementite Fe3C is studied with first-principles calculations. Two possible positions of carbon atoms in the iron sublattice are considered: with prismatic or octahedral environment. Mossbauer spectra (MS) with parameters calculated for both…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
Based on high-throughput density functional theory calculations, we evaluate the local magnetic moments and M\"ossbauer properties for Fe-based intermetallic compounds and employ machine learning to map the local crystalline environments to…