arXiv subjects

Louis Harbour

Publications and source records attributed to Louis Harbour.

4 recordsLinked to original sources

arXiv2017

Equation of state, phonons, and lattice stability of ultra-fast warm dense matter

Using the two-temperature model for ultrafast matter (UFM), we compare the equation of state, pair-distribution functions $g(r)$, and phonons using the neutral pseudoatom (NPA) model with results from density-functional theory (DFT) codes and molecular-dynamics (MD) simulations for Al, Li and Na. The NPA approach uses state-dependent first-principles pseudopotentials from an `all-electron' DFT calculation with finite-$T$ XCF. It provides pair potentials, structure factors, the `bound' and `free' states, as well as a mean ionization $\bar{Z}$ unambiguously. These are not easily accessible {\it via} DFT+MD calculations which become prohibitive for $T/T_F$ exceeding $\sim 0.6$, where $T_F$ is the Fermi temperature. Hence, both DFT+MD and NPA methods can be compared up to $\sim 8$ eV, while higher $T$ can be addressed ${\it via}$ the NPA. The high-$T_e$ phonon calculations raise the question of UFM lattice stability and surface ablation in thin UFM samples. The ablation forces in a UFM slab are used to define an "ablation time" competing with phonon formation times in thin UFM samples. Excellent agreement for all properties is found between NPA and standard DFT codes, even for Li where a strongly non-local pseudopotential is used in DFT codes. The need to use pseudopotentials appropriate to the ionization state $\bar{Z}$ is emphasized. The effect of finite-$T$ exchange-correlation functional is illustrated via its effect on the pressure and the electron-density distribution at a nucleus.

cond-mat.mtrl-sci↗

arXiv2016

A critical assessment of models of pair-interactions and screening used in analyzing recent warm-dense matter (WDM) experiments

Ultra-fast laser experiments yield increasingly reliable data on warm-dense matter (WDM), but rely on entrenched simplistic theoretical models. We re-analyze two topical experiments, avoiding (i) {\it ad hoc} core-repulsion models, (ii) "Yukawa screening" models and (iii) electron-ion equilibrium assumptions. An accurate, rapid density-functional neutral-pseudoatom model coupled to a hyper-netted-chain (HNC) equation with a bridge term is used to compute structure factors, X-Ray scattering, compressibility, phonons and resistivity. Electronic-structure codes are used to confirm the calculations. The Yukawa and core-repulsion models are shown to be misleading.

cond-mat.mtrl-sci↗

arXiv2015

Two-temperature pair potentials and phonon spectra for simple metals in the warm dense matter regime

We develop ion-ion pair potentials for Al, Na and K for densities and temperatures relevant to the warm-dense-matter (WDM) regime. Furthermore, we emphasize non-equilibrium states where the ion temperature $T_i$ differs from the electron temperature $T_e$. This work focuses mainly on ultra-fast laser-metal interactions where the energy of the laser is almost exclusively transferred to the electron sub-system over femtosecond time scales. This results in a two-temperature system with $T_e>T_i$ and with the ions still at the initial room temperature $T_i=T_r$. First-principles calculations, such as density functional theory (DFT) or quantum Monte Carlo, are as yet not fully feasible for WDM conditions due to lack of finite-$T$ features, e.g. pseudopotentials, and extensive CPU time requirements. Simpler methods are needed to study these highly complex systems. We propose to use two-temperature pair potentials $U_{ii}(r, T_i,T_e)$ constructed from linear-response theory using the non-linear electron density $n(\mathbf{r})$ obtained from finite-$T$ DFT with a single ion immersed in the appropriate electron fluid. We compute equilibrium phonon spectra at $T_r$ which are found to be in very good agreement with experiments. This gives credibility to our non-equilibrium phonon dispersion relations which are important in determining thermophysical properties, stability, energy-relaxation mechanisms and transport coefficients.

cond-mat.mtrl-sci↗

arXiv2012

Near-BPS Skyrmions: Non-shell configurations and Coulomb effects

The relatively small binding energy in nuclei suggests that they may be well represented by near-BPS Skyrmions since their mass is roughly proportional to the baryon number $A.$ For that purpose, we propose a generalization of the Skyrme model with terms up to order six in derivatives of the pion fields and treat the nonlinear $σ$ and Skyrme terms as small perturbations. For our special choice of mass term (or potential) $V$, we obtain well-behaved analytical BPS-type solutions with non-shell configurations for the baryon density, as opposed to the more complex shell-like configurations found in most extensions of the Skyrme model . Along with static and (iso)rotational energies, we add to the mass of the nuclei the often neglected Coulomb energy and isospin breaking term. Fitting the four model parameters, we find a remarkable agreement for the binding energy per nucleon $B/A$ with respect to experimental data. These results support the idea that nuclei could be near-BPS Skyrmions.

hep-ph↗