Related papers: Comparison of Hugoniots calculated for aluminum in…
We present estimates of the critical properties, thermodynamic functions, and principal shock Hugoniot of hot dense aluminum fluid as predicted from a chemical model for the equation-of-state of hot dense, partially ionized and partially…
We present a detailed comparison of two self-consistent equation-of-state models which differ from their electronic contribution: the atom in a spherical cell and the atom in a jellium of charges. It is shown that both models are well…
Rankine-Hugoniot shock adiabats are calculated in the pressure range 1 Mbar-10 Gbar with two atomic-structure models: the atom in a spherical cell and the atom in a jellium of charges. These quantum self-consistent-field models include…
We present a framework for computing the shock Hugoniot using on-the-fly machine learned force field (MLFF) molecular dynamics simulations. In particular, we employ an MLFF model based on the kernel method and Bayesian linear regression to…
Quantum molecular dynamic (QMD) simulations are introduced to study the thermophysical properties of liquid deuterium under shock compression. The principal Hugoniot is determined from the equation of states, where contributions from…
Quantum molecular dynamic simulations have been employed to study the equation of state (EOS) of fluid helium under shock compressions. The principal Hugoniot is determined from EOS, where corrections from atomic ionization are added onto…
We investigate via quantum molecular-dynamics simulations the thermophysical properties of shocked liquid ammonia up to the pressure 1.3 TPa and temperature 120000 K. The principal Hugoniot is predicted from wide-range equation of state,…
Quantum molecular dynamic simulations are introduced to study the dynamical, electrical, and optical properties of carbon dioxide under dynamic compressions. The principal Hugoniot derived from the calculated equation of states is…
Standard measures of opacity, the imaginary part of the atomic scattering factor $f_2$ and the x-ray mass attenuation coefficient $\mu/\rho$, are evaluated in shock-heated boron, boron carbide and boron nitride plasmas. The Hugoniot…
The equation of state and the shock Hugoniot of deuterium are calculated using a first-principles approach, for the conditions of the recent shock experiments. We use density functional theory within a classical mapping of the quantum…
This work is devoted to the \textit{ab initio} calculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo-Greenwood formula.…
A caloric model, which describes the pressure--density--internal-energy relationship in a broad region of condensed-phase states, is applied for tungsten. As distinct from previously known caloric equations of state for this material, a new…
Elastic constants and zone-boundary phonon frequencies of gold are calculated by total energy electronic structure methods to twofold compression. A generalized force constant model is used to interpolate throughout the Brillouin zone and…
Recent path-integral Monte Carlo and quantum molecular dynamics simulations have shown that computationally efficient average-atom models can predict thermodynamic states in warm dense matter to within a few percent. One such…
We extend the applicability range of fermionic path integral Monte Carlo simulations to heavier elements and lower temperatures by introducing various localized nodal surfaces. Hartree-Fock nodes yield the most accurate prediction for…
The effects of pressure on heavy-fermion alloys are studied in the framework of Yoshimori-Kasai model under the coherent potential approximation. A unified picture is presented for both the electron-type heavy-fermion systems and the…
Path integral Monte Carlo simulations have been used to study deuterium at high pressure and temperature. The equation of state has been derived in the temperature and density region of 10000 < T < 1000000 K and 0.6 < rho < 2.5 gcm-3. A…
In order to verify and validate the newly developed thermoelectron equation of state (EOS) model that is based on the Wu-Jing (W-J) EOS, calculations of shock compression behavior have been made on five different porous metals-iron, copper,…
We study nonideal mixing effects in the regime of warm dense matter (WDM) by computing the shock Hugoniot curves of BN, MgO, and MgSiO_3. First, we derive these curves from the equations of state (EOS) of the fully interacting systems,…
Equations of state (EOS) calculated from a computationally efficient atom-in-jellium treatment of the electronic structure have recently been shown to be consistent with more rigorous path integral Monte Carlo (PIMC) and quantum molecular…