Thermophysical properties of warm dense hydrogen using quantum molecular dynamics simulations

Holst, Bastian; Redmer, R.; Desjarlais, M. P.

doi:10.1103/physrevb.77.184201

Cited by 235 publications

(253 citation statements)

References 70 publications

Supporting

Mentioning

234

Contrasting

Order By: Relevance

“…[32], with the real part of the frequencydependent electrical conductivity σ(ω) from Eq. (4), the the imaginary part may be calculated through the Kramers-Kroning relation,…”

Section: Appendix A: Convergence Issuesmentioning

confidence: 99%

Ionic and electronic transport properties in dense plasmas by orbital-free density functional theory

Sjostrom

Daligault

2015

Phys. Rev. E

View full text Add to dashboard Cite

We validate the application of our recent orbital-free density functional theory (DFT) approach, [Phys. Rev. Lett. 113, 155006 (2014)], for the calculation of ionic and electronic transport properties of dense plasmas. To this end, we calculate the self-diffusion coefficient, the viscosity coefficient, the electrical and thermal conductivities, and the reflectivity coefficient of hydrogen and aluminum plasmas. Very good agreement is found with orbital-based Kohn-Sham DFT calculations at lower temperatures. Because the method does not scale with temperature, we can produce results at much higher temperatures than is accessible by the Kohn-Sham method. Our results for warm dense aluminum at solid density are inconsistent with the recent experimental results reported by Sperling et al. [Phys. Rev. Lett. 115, 115001 (2015)].

show abstract

“…[32], with the real part of the frequencydependent electrical conductivity σ(ω) from Eq. (4), the the imaginary part may be calculated through the Kramers-Kroning relation,…”

Section: Appendix A: Convergence Issuesmentioning

confidence: 99%

Ionic and electronic transport properties in dense plasmas by orbital-free density functional theory

Sjostrom

Daligault

2015

Phys. Rev. E

View full text Add to dashboard Cite

show abstract

“…For these calculations we have used a 5-electron PAW pseudopotential with a 1.11 Bohr core radius, a 40 Ha plane-wave cut-off within PBE-GGA DFT in abinit, 31,32 and a 4 × 4 × 4 k-point grid. The real part of the frequency-dependent conductivity was evaluated using the Kubo-Greenwood formalism: 33,34 …”

Section: B Electronic Propertiesmentioning

confidence: 99%

Electronic and structural properties of dense liquid and amorphous nitrogen

Boates

Bonev

2011

Phys. Rev. B

View full text Add to dashboard Cite

We present first-principles calculations of the structural and electronic properties of liquid nitrogen in the pressure-temperature range of 0-200 GPa and 2000-6000 K. Upon polymerization, the liquid becomes metallic, similar to what has been reported for the higher-temperature atomic fluid. An explanation of the electronic properties of the transformed liquids and the differences with the electronic properties of insulating solid cubic-gauche nitrogen is given based on the structure and bonding character of these phases. The mechanism responsible for charge transport in polymeric nitrogen systems is examined in order to understand the semi-conducting nature of low-temperature amorphous nitrogen.

show abstract

“…The material components that GJ 436b is assumed to be made of are rocks, confined to a rocky core, water, whether confined to an inner envelope or uniformly mixed into an outer hydrogen-helium envelope, and hydrogen and helium. For H, He, and water, we apply the Linear Mixing Rostock Equation Of State (LM-REOS) described in Nettelmann et al (2008), which is based on finite temperature -density functional theory -molecular dynamics (FT-DFT-MD) simulations for the components H, He, and H 2 O, (see Holst et al 2008;Kietzmann et al 2007;French et al 2009). In particular, the phase diagram of water has been calculated recently up to pressures of 100 Mbar and temperatures of 40 000 K (French et al 2009), so that we can derive the possible phases of water in presumably water-rich planets such as GJ 436b in dependence on the uncertainties mentioned above.…”

Section: Introductionmentioning

confidence: 99%

Interior structure models of GJ436b

Nettelmann

Kramm

Redmer

et al. 2010

A&A

View full text Add to dashboard Cite

Context. GJ436b is the first extrasolar planet discovered that resembles Neptune in mass and radius. Two more are known (HAT-P-11b and Kepler-4b), and many more are expected to be found in the upcoming years. The particularly interesting property of Neptune-sized planets is that their mass M p and radius R p are close to theoretical M − R relations of water planets. Given M p , R p , and equilibrium temperature, however, various internal compositions are possible. Aims. A broad set of interior structure models is presented here that illustrates the dependence of internal composition and possible phases of water occurring in presumably water-rich planets, such as GJ 436b on the uncertainty in atmospheric temperature profile and mean density. We show how the set of solutions can be narrowed down if theoretical constraints from formation and model atmospheres are applied or potentially observational constraints for the atmospheric metallicity Z 1 and the tidal Love number k 2 . Methods. We model the interior by assuming either three layers (hydrogen-helium envelope, water layer, rock core) or two layers (H/He/H 2 O envelope, rocky core). For water, we use the equation of state H 2 O-REOS based on finite temperature -density functional theory -molecular dynamics (FT-DFT-MD) simulations. Results. Some admixture of H/He appears mandatory for explaining the measured radius. For the warmest considered models, the H/He mass fraction can reduce to 10 −3 , still extending over ∼0.7 R ⊕ . If water occurs, it will be essentially in the plasma phase or in the superionic phase, but not in an ice phase. Metal-free envelope models have 0.02 < k 2 < 0.2, and the core mass cannot be determined from a measurement of k 2 . In contrast, models with 0.3 < k 2 < 0.82 require high metallicities Z 1 < 0.89 in the outer envelope. The uncertainty in core mass decreases to 0.4M p , if k 2 ≥ 0.3, and further to 0.2M p , if k 2 ≥ 0.5, and core mass and Z 1 become sensitive functions of k 2 . Conclusions. To further narrow the set of solutions, a proper treatment of the atmosphere and the evolution is necessary. We encourage efforts to observationally determine the atmospheric metallicity and the Love number k 2 .

show abstract

Thermophysical properties of warm dense hydrogen using quantum molecular dynamics simulations

Cited by 235 publications

References 70 publications

Ionic and electronic transport properties in dense plasmas by orbital-free density functional theory

Ionic and electronic transport properties in dense plasmas by orbital-free density functional theory

Electronic and structural properties of dense liquid and amorphous nitrogen

Interior structure models of GJ436b

Contact Info

Product

Resources

About