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Register a new userZero-temperature equation of state of solid 4He at low and high pressures
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We study the zero-temperature equation of state (EOS) of solid 4He in the hexagonal closed packet (hcp) phase over the 0-57 GPa pressure range by means of the Diffusion Monte Carlo (DMC) method and the semi-empirical Aziz pair potential HFD-B(HE). In the low pressure regime (P ~ 0-1 GPa) we assess excellent agreement with experiments and we give an accurate description of the atomic kinetic energy, Lindemann ratio and Debye temperature over a wide range of molar volumes (22-6 cm^{3}/mol). However, on moving to higher pressures our calculated P-V curve presents an increasingly steeper slope which ultimately provides differences within ~40 % with respect to measurements. In order to account for many-body interactions arising in the crystal with compression which are not reproduced by our model, we perform additional electronic density-functional theory (DFT) calculations for correcting the computed DMC energies in a perturbative way. We explore both generalized gradient and local density approximations (GGA and LDA, respectively) for the electronic exchange-correlation potential. By proceeding in this manner, we show that discrepancies with respect to high pressure data are reduced to 5-10 % with few computational extra cost. Further comparison between our calculated EOSs and ab initio curves deduced for the perfect crystal and corrected for the zero-point motion of the atoms enforces the reliability of our approach.
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We report accurate measurements of the equation of state (EOS) of cubic boron nitride by x-ray diffraction up to 160 GPa at 295 K and 80 GPa in the range 500-900 K. Experiments were performed on single-crystals embedded in a quasi-hydrostatic pressure medium (helium or neon). Comparison between the present EOS data at 295 K and literature allows us to critically review the recent calibrations of the ruby standard. The full P-V-T data set can be represented by a Mie-Gr{u}neisen model, which enables us to extract all relevant thermodynamic parameters: bulk modulus and its first pressure-derivative, thermal expansion coefficient, thermal Gr{u}neisen parameter and its volume dependence. This equation of state is used to determine the isothermal Gr{u}neisen mode parameter of the Raman TO band. A new formulation of the pressure scale based on this Raman mode, using physically-constrained parameters, is deduced.
The pressure-volume-temperature equation of state of the intermetallic compound NiAl was calculated theoretically, and compared with experimental measurements. Electron ground states were calculated for NiAl in the CsCl structure, using density functional theory, and were used to predict the cold compression curve and the density of phonon states. The Rose form of compression curve was found to reproduce the ab initio calculations well in compression but exhibited significant deviations in expansion. A thermodynamically-complete equation of state was constructed for NiAl. Shock waves were induced in crystals of NiAl by the impact of laser-launched Cu flyers and by launching NiAl flyers into transparent windows of known properties. The TRIDENT laser was used to accelerate the flyers to speeds between 100 and 600m/s. Point and line-imaging laser Doppler velocimetry was used to measure the acceleration of the flyer and the surface velocity history of the target. The velocity histories were used to deduce the stress state, and hence states on the principal Hugoniot and the flow stress. Flyers and targets were recovered from most experiments. The effect of elasticity and plastic flow in the sample and window was assessed. The ambient isotherm reproduced static compression data very well, and the predicted Hugoniot was consistent with shock compression data.
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited into an insulating partially ordered hcp phase (po-hcp), a mixture of ordered graphene-like H2 layers and the other layers of weakly coupled, disordered H2 molecules. Within this phase, hydrogen remains in paired states with creation of shorter intra-molecular bonds, which are responsible for the very high experimental Raman peak above 4000 cm-1. At 275 GPa, our simulations predicted a transformation from po-hcp into the ordered molecular metallic Cmca phase (4 molecules/cell) that was previously proposed to be stable only above 400 GPa. Gibbs free energy calculations at 300 K confirmed the energetic stabilities of the po-hcp and metallic Cmca phases over all known structures at 220-242 GPa and >242 GPa, respectively. Our simulations highlighted the major role played by temperature in tuning the phase stabilities and provided theoretical support for claimed metallization of solid hydrogen below 300 GPa at 300 K.
Although solid helium-4 (4He) may be a supersolid it also exhibits many phenomena unexpected in that context. We studied relaxation dynamics in the resonance frequency f(T) and dissipation D(T) of a torsional oscillator containing solid 4He. With the appearance of the supersolid state, the relaxation times within f(T) and D(T) began to increase rapidly together. More importantly, the relaxation processes in both D(T) and a component of f(T) exhibited a complex synchronized ultraslow evolution towards equilibrium. Analysis using a generalized rotational susceptibility revealed that, while exhibiting these apparently glassy dynamics, the phenomena were quantitatively inconsistent with a simple excitation freeze-out transition because the variation in f was far too large. One possibility is that amorphous solid 4He represents a new form of supersolid in which dynamical excitations within the solid control the superfluid phase stiffness.
The ground state of solid $^4$He is studied using the diffusion Monte Carlo method and a new trial wave function able to describe the supersolid. The new wave function is symmetric under the exchange of particles and reproduces the experimental equation of state. Results for the one-body density matrix show the existence of off-diagonal long-range order with a very small condensate fraction $sim 10^{-4}$. The superfluid density of the commensurate system is below our resolution threshold, $rho_s/rho < 10^{-5}$. With a 1% concentration of vacancies the superfluid density is manifestly larger, $rho_s/rho=3.2(1) cdot 10^{-3}$.
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