Related papers: The particle-in-cell model for ab initio thermodyn…
Results from a large set of hydrodynamical SPH simulations of galaxy clusters in a flat LCDM cosmology are used to investigate the metal enrichment and heating of the ICM. The physical modeling of the gas includes radiative cooling, star…
The quasiharmonic approximation is the most common method for modeling the specific heat of solids; however, it fails to capture the effects of intrinsic anharmonicity. In this study, we introduce the "elastic softening approximation," an…
The EIC will deliver collisions of electrons with protons and nuclei at a wide variety of energies and at luminosities up to 1000 times higher than HERA. Precise measurement of both the scattered electron and the hadronic final state is…
With the popularity of electric vehicles, the demand for lithium-ion batteries is increasing. Temperature significantly influences the performance and safety of batteries. Battery thermal management systems can effectively control the…
A model based on the continuous atomic density function (ADF) approach is applied to predict the atomic structure of grain boundaries (GBs) in iron. Symmetrical [100] and [110] tilt GBs in bcc iron are modeled with the ADF method and…
Several fcc- and hcp-structured Ir-Os alloys have been recently studied up to 30 GPa at room temperature by means of synchrotron-based X-ray powder diffraction in diamond anvil cells. Using their bulk moduli -which increase with increasing…
We present a comprehensive investigation of the electrical and thermal conductivity of iron under high pressures at ambient temperature, employing the real-time formulation of time-dependent density functional theory (RT-TDDFT).…
Understanding electron and ion heating phenomenon in capacitively coupled radio-frequency plasma discharges is vital for many plasma processing applications. In this article, using particle-in-cell simulation technique we investigate the…
In this study, we systematically investigate how the accuracy of CIA spectra depends on the quality of the ab initio data used. We evaluate quantitatively the impact of different quantum chemical methods and basis sets on spectral features,…
Selectively heating a microscopic colloidal particle embedded in a soft elastic matrix is a situation of high practical relevance. For instance, during hyperthermic cancer treatment, cell tissue surrounding heated magnetic colloidal…
First-principles atomistic molecular dynamics simulation in the micro-canonical and canonical ensembles has been used to study the diffusion of interstitial hydrogen in $\alpha$-iron. Hydrogen to Iron ratios between $\theta=1/16 and 1/2…
The microphysical, kinetic properties of astrophysical plasmas near accreting compact objects are still poorly understood. For instance, in modern general-relativistic magnetohydrodynamic simulations, the relation between the temperature of…
One of the main results of the ATIC (Advanced Thin Ionization Calorimeter) experiment is a collection of energy spectra of abundant cosmic-ray nuclei: protons, He, C, O, Ne, Mg, Si, Fe measured in terms of energy per particle in the energy…
Particle-in-Cell (PIC) methods employ particle representations of unknown fields, but also employ continuum fields for other parts of the problem. Thus projection between particle and continuum bases is required. Moreover, we often need to…
The structure, vibrational dynamics and thermodynamics of a chiral surface, Cu(532), has been calculated using a local approach and the harmonic approximation, with interatomic potentials based on the embedded atom method. The relaxation of…
We use the Gutzwiller Density Functional Theory to calculate ground-state properties and bandstructures of iron in its body-centered-cubic (bcc) and hexagonal-close-packed (hcp) phases. For a Hubbard interaction $U=9\, {\rm eV}$ and…
Particle-In-Cell (PIC) methods are frequently used for kinetic, high-fidelity simulations of plasmas. Implicit formulations of PIC algorithms feature strong conservation properties, up to numerical round-off errors, and are not subject to…
Parity non-conservation (PNC) due to the weak interaction is predicted to give rise to enantiomer dependent vibrational constants in chiral molecules, but the phenomenon has so far eluded experimental observation. The enhanced sensitivity…
A field theory and the associated structure-preserving geometric Particle-In-Cell (PIC) algorithm are developed to study low frequency electrostatic perturbations with fully kinetic ions and adiabatic electrons in magnetized plasmas. The…
Upon inclusion of collisions, the speed-limited particle-in-cell (SLPIC) simulation method successfully computed the Paschen curve for argon. The simulations modelled an electron cascade across an argon-filled capacitor, including…