Related papers: First-principles Equations of State and Structures…
With the help of first principles calculation method based on the density functional theory we have investigated the structural, elastic, mechanical properties and Debye temperature of Fe2ScM (M = P and As) compounds under pressure up to 60…
As Juno is presently measuring Jupiter's gravitational moments to unprecedented accuracy, models for the interior structure of the planet are putted to the test. While equations of state based on first principles or ab initio simulations…
Constant-pressure constant-temperature {\it ab initio} molecular dynamics simulations at high temperatures have been used to study MgSiO$_3$ liquid, the major constituent of the Earth's lower mantle to conditions of the Earth's core-mantle…
We show that thermodynamic scaling can be derived by combining the Murnaghan equation of state (EOS) with the generalized entropy theory (GET) of glass formation. In our theory, thermodynamic scaling arises in the non-Arrhenius relaxation…
We construct a new class of phenomenological equations of state for homogeneous matter for use in simulations of hot and dense matter in local thermodynamic equilibrium. We construct a functional form which respects experimental,…
The thermodynamic behavior of calcium oxide (\ce{CaO}) under high temperature and pressure conditions is critical for understanding the physics of planetary interiors. This study employs molecular dynamics (MD) simulations, including both…
Modeling the internal structure of self-gravitating solid and liquid bodies presents a challenge, as existing approaches are often limited to either overly simplistic constant-density approximations or more complex numerical equations of…
Physics of the Equation of State (EoS) for proto-neutron star (PNS) concerns properties of neutron rich matter at finite temperature over wide range of densities. In this contribution we discuss the structure of PNS inner crust in a…
First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…
A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of…
Cluster formation is a fundamental aspect of the equation of state (EOS) of warm and dense nuclear matter such as can be found in supernovae (SNe). Similar matter can be studied in heavy-ion collisions (HIC). We use the experimental data of…
A comprehensive study of selected properties of four (TiZrNbCu)_1-xNi_x (x \le 0.25) amorphous high entropy alloys (a-HEA) has been performed. The samples were ribbons about 20 \mum thick and their fully amorphous state was verified by…
The general behavior of the nuclear equation of state (EOS), relevant for the description of neutron stars (NS), is studied within a Bayesian approach applied to a set of models based on a density dependent relativistic mean field…
High-entropy alloys (HEAs) combine compositional disorder with exceptional functional tunability, yet their inherently high-density limits use in lightweight systems. Here, we introduce entropy-architected nanowire metamaterials, a class of…
By implementing widely-used equations of state (EOS) from Lattimer & Swesty (LS) and H. Shen et al. (SHEN) in core-collapse supernova simulations, we explore possible impacts of these EOS on the post-bounce dynamics prior to the onset of…
We introduce a parameterized high-density equation of state (EOS) in order to systematize the study of constraints placed by astrophysical observations on the nature of neutron-star matter. To obtain useful constraints, the number of…
A tight-binding model is fit to first-principles calculations for copper that include structures distorted according to elastic constants and high-symmetry phonon modes. With the resulting model the first-principles-based phonon dispersion…
The classic Noh verification test problem is extended beyond the traditional ideal gas and applied to shock compression of condensed matter. Using the stiff-gas equation of state (EOS), which admits an exact analytical solution for the…
For the first time, a reliable estimation for the equations of state (EoS), bulk viscosity, and relaxation time, at temperatures ranging from a few MeV up to TeV or energy density up to $10^{16}~$GeV/fm$^3$. This genuine study covers both…
First-principles molecular dynamics simulations based on density-functional theory and the projector augmented wave (PAW) technique have been used to study the structural and dynamical properties of liquid iron under Earth's core…