Related papers: The particle-in-cell model for ab initio thermodyn…
For decades, the Vlasov-Darwin model has been recognized to be attractive for particle-in-cell (PIC) kinetic plasma simulations in non-radiative electromagnetic regimes, to avoid radiative noise issues and gain computational efficiency.…
Theoretical calculations of the cooling potential of radiative cooling materials are crucial for determining their cooling capability under different meteorological conditions and evaluating their performance. To enable these calculations,…
The PIC model relies on two building blocks. The first stems from the capability of computers to handle only up to $\sim10^{10}$ particles, while real plasmas contain from $10^4$ to $10^{20}$ particles per Debye sphere: a coarse-graining…
The thermodynamics of a site-diluted ferromagnetic Heisenberg model for spin $S=1/2$ with interaction anisotropy in spin space is investigated. The study is aimed at presenting the magnetocaloric properties of such a model, including the…
Understanding high-temperature superconductivity requires a prior knowledge of the nature of the enigmatic pseudogap metallic state, out of which the superconducting state condenses. In addition to the electronic orders involving charge…
We compute the lattice-dynamical and thermal equation of state properties of ferromagnetic bcc iron using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. The calculated phonon…
We describe a new electrostatic Particle-In-Cell (PIC) code in curvilinear geometry called Curvilinear PIC (CPIC). The code models the microscopic (kinetic) evolution of a plasma with the PIC method, coupled with an adaptive computational…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
The Earth acts as a gigantic heat engine driven by decay of radiogenic isotopes and slow cooling, which gives rise to plate tectonics, volcanoes, and mountain building. Another key product is the geomagnetic field, generated in the liquid…
This paper provides a comparison between the vibrational-specific state-to-state (StS) model for nitrogen plasma elaborated in Part I of this work and conventional two-temperature (2-T) models for simulating inductively coupled plasma (ICP)…
The accurate thermoelastic properties and thermal conductivity are crucial in understanding the thermal evolution of the Martian core. A fitting method based on the ab initio calculated pressure-volume-temperature data is proposed in the…
Internal kink instabilities have been studied in straight tokamak geometry employing an electromagnetic gyrokinetic particle-in-cell (PIC) code. The ideal-MHD internal kink mode and the collisionless $m = 1$ tearing mode have been…
Torsional-space Monte Carlo simulations of flexible molecules are usually based on the assumption that all values of dihedral angles have equal probability in the absence of atomic interactions. In the present paper it is shown that this…
High entropy alloys (HEA) represent a class of materials with promising properties, such as high strength and ductility, radiation damage tolerance, etc. At the same time, a combinatorially large variety of compositions and a complex…
The problem of formulating a thermodynamically-consistent finite internal partition function (IPF) in nonideal hydrogen plasma systems is investigated and analyzed within the chemical picture revealing inaccuracies and inconsistencies…
The dynamics of an argon plasma in the gap of a thermionic diode is investigated using particle-in-cell (PIC) simulations. The time-averaged diode current, as a function of the relative electrical potential between the electrodes, is…
Developing particle-in-cell (PIC) methods using finite element basis sets, and without auxiliary divergence cleaning methods, was a long standing problem until recently. It was shown that if consistent spatial basis functions are used, one…
We investigate the temperature and pressure dependences of the electrical resistivity for bcc and hcp Fe using the low-order variational approximation and theoretical transport spectral functions calculated from first principles linear…
A hybrid ab initio theoretical approach for examining thermal properties in magnetic systems of unknown entropy is presented. Commonly used theoretical approaches interrogate thermal properties from Gibbs/Helmholtz free energies, which…
This paper discusses a novel fully implicit formulation for a 1D electrostatic particle-in-cell (PIC) plasma simulation approach. Unlike earlier implicit electrostatic PIC approaches (which are based on a linearized Vlasov-Poisson…