First-Principles Calculation of Principal Hugoniot and K-Shell X-ray Absorption Spectra for Warm Dense KCl

@article{Zhao2015FirstPrinciplesCO,
  title={First-Principles Calculation of Principal Hugoniot and K-Shell X-ray Absorption Spectra for Warm Dense KCl},
  author={Shijun Zhao and Shen Zhang and Wei Kang and Zi Li and Ping Zhang and Xiantu He},
  journal={arXiv: Plasma Physics},
  year={2015}
}
Principal Hugoniot and K-shell X-ray absorption spectra of warm dense KCl are calculated using the first-principles molecular dynamics method. Evolution of electronic structures as well as the influence of the approximate description of ionization on pressure (caused by the underestimation of the energy gap between conduction bands and valence bands) in the first-principles method are illustrated by the calculation. Pressure ionization and thermal smearing are shown as the major factors to… 
6 Citations

Figures and Tables from this paper

First-principles calculations of K-shell X-ray absorption spectra for warm dense nitrogen

X-ray absorption spectrum is a powerful tool for atomic structure detection on warm dense matter. Here, we perform first-principles molecular dynamics and X-ray absorption spectrum calculations on

First-principles calculations of X-ray absorption spectra for warm dense methane

X-ray absorption spectrum is a powerful tool for atomic structure detection on materials under extreme conditions. Here, we perform first-principles molecular dynamics and X-ray absorption spectrum

Second-shocked Hugoniot state of warm dense 6LiD: Quantum molecular dynamics simulations

We use quantum molecular dynamics to systematically study the equation of state of 6LiD in the density range 1.76 to 3.68 g/cm3. The calculations involve the self-consistent determination of (a) the

First-Principles Investigation to Ionization of Argon Under Conditions Close to Typical Sonoluminescence Experiments

It is shown from the perspective of electronic structures that the strong ionization is unlikely the result of Mott effect in a pure argon plasma, and first-principles calculations suggest that other ion species from aqueous environments can energetically fit in the gap between the continuum and the top of occupied states of argon, making the Motteffect possible.

References

SHOWING 1-10 OF 91 REFERENCES

Ab initio simulations of the K-edge shift along the aluminum Hugoniot.

It is shown that the calculation of the K-edge shift along the Hugoniot formally requires a fully self-consistent calculation beyond the frozen-core approximation and provides an opportunity to test the accuracy of first principle simulation methods in the high-pressure high-temperature regime.

X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and α-quartz

We present a reciprocal-space pseudopotential scheme for calculating x-ray absorption near-edge structure (XANES) spectra. The scheme incorporates a recursive method to compute absorption cross

Temperature and density dependence of XANES spectra in warm dense aluminum plasmas

Using ab initio molecular-dynamics simulations combined with linear-response theory, we calculate the density and temperature dependence of the x-ray absorption near-edge structure (XANES) of a dense

Quantum molecular dynamics simulation of shock-wave experiments in aluminum

We present quantum molecular dynamics calculations of principal, porous, and double shock Hugoniots, release isentropes, and sound velocity behind the shock front for aluminum. A comprehensive

Ab initio study of the optical properties of shocked LiF

The equation of state and optical properties of shocked LiF are investigated using quantum molecular dynamics (QMD) in a wide range of pressures and temperatures along the principal Hugoniot. These

K-shell photoabsorption edge of strongly coupled matter driven by laser-converted radiation.

The first observation of the K-shell photoabsorption edge of strongly coupled matter with an ion-ion coupling parameter of about 65 generated by intense x-ray radiation-driven shocks is reported, indicating potential improvements in the theoretical description.

Iron under Earth’s core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations

Ab initio techniques based on density functional theory in the projector-augmented-wave implementation are used to calculate the free energy and a range of other thermodynamic properties of liquid

Electronic structure investigation of highly compressed aluminum with K edge absorption spectroscopy.

Comparison shows that x-ray-absorption near-edge structure measurements provide a unique capability to probe matter at these extreme conditions and severally constrains theoretical approaches currently used.

Dynamic ionic clusters with flowing electron bubbles from warm to hot dense iron along the Hugoniot curve.

With the inclusion of complicated features in quantum Langevin molecular dynamics, the present equation of states could serve as a first-principles based database in a wide range of temperatures and densities.

Equation of state and optical properties of warm dense helium

We investigate the physical properties of warm dense helium under the conditions found in the atmospheres of cool white dwarfs using both a chemical model and ab initio simulations. A chemical model
...