Equation of state for solid neon to 20 kbar

Anderson, M. S.; Fugate, Robert Quentin; Swenson, C. A.

doi:10.1007/bf00654913

Cited by 49 publications

(15 citation statements)

References 13 publications

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“…The bulk modulus of Kr (not shown for clarity) lies between those of Ar and Xe. Dashed lines are results of the QHA, and solid lines represent experimental data obtained by Anderson et al 46 for Ne, and Anderson and Swenson 47 for Ar and Xe. The QHA prebulk moduli in good agreement with those derived from PIMC simulations, indicating that this approximation is rather accurate for predicting the P -V equation of state, as well as the derivative ∂P/∂V , which gives the bulk modulus.…”

Section: Bulk Modulusmentioning

confidence: 94%

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Rare-gas solids under pressure: A path-integral Monte Carlo simulation

Herrero

Ramı́rez

2005

Phys. Rev. B

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Rare-gas solids (Ne, Ar, Kr, and Xe) under hydrostatic pressure up to 30 kbar have been studied by path-integral Monte Carlo simulations in the isothermal-isobaric ensemble. Results of these simulations have been compared with available experimental data and with those obtained from a quasiharmonic approximation (QHA). This comparison allows us to quantify the overall anharmonicity of the lattice vibrations and its influence on several structural and thermodynamic properties of rare-gas solids. The vibrational energy increases with pressure, but this increase is slower than that of the elastic energy, which dominates at high pressures. In the PIMC simulations, the vibrational kinetic energy is found to be larger than the corresponding potential energy, and the relative difference between both energies decreases as the applied pressure is raised. The accuracy of the QHA increases for rising pressure.

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Section: Bulk Modulusmentioning

confidence: 94%

“…Symbols: results of PIMC simulations at T = 5 K, with error bars on the order of the symbol size. Dashed lines: quasiharmonic approximation at 5 K. Solid lines: experimental data by Anderson et al46 for Ne, and Anderson and Swenson 47 for Ar and Xe, at T = 4.2 K.…”

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confidence: 94%

Rare-gas solids under pressure: A path-integral Monte Carlo simulation

Herrero

Ramı́rez

2005

Phys. Rev. B

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“…11, and the differences of the theoretical EOS's with the experimental EOS are plotted in Fig. 12. (The low-density experimental pressure-volume data of Anderson et al 45 shown in Fig. 11 were obtained at 4.2 K, while the high-density experimental data of Hemley et al 33 were obtained at 300 K. Hemley et al reduced their pressure-volume data to the zero-temperature isotherm using a Mie-Grüneisen model and fitted their results to a third-order Birch-Murnaghan EOS, with the zero-pressure primitive-cell volume and bulk modulus being the values obtained by Anderson et al The resulting EOS 46 is valid at both low and high densities and is regarded as being the definitive experimental EOS.)…”

Section: Zero-temperature Eos Of Neonmentioning

confidence: 96%

Quantum Monte Carlo, density functional theory, and pair potential studies of solid neon

Drummond

Needs

2006

Phys. Rev. B

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We report quantum Monte Carlo (QMC), plane-wave density-functional theory (DFT), and interatomic pair-potential calculations of the zero-temperature equation of state (EOS) of solid neon. We find that the DFT EOS depends strongly on the choice of exchange-correlation functional, whereas the QMC EOS is extremely close to both the experimental EOS and the EOS obtained using the best semiempirical pair potential in the literature. This suggests that QMC is able to give an accurate treatment of van der Waals forces in real materials, unlike DFT. We calculate the QMC EOS up to very high densities, beyond the range of values for which experimental data are currently available. At high densities the QMC EOS is more accurate than the pair-potential EOS. We generate a different pair potential for neon by a direct evaluation of the QMC energy as a function of the separation of an isolated pair of neon atoms. The resulting pair potential reproduces the EOS more accurately than the equivalent potential generated using the coupled-cluster CCSD(T) method.

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“…8 to 10, we compare equations (1) to (3) (1) to (3) with experimental data from [6] equation of Vinet et al is small for Xe at high compressions, and the former is a little bit better than the latter.…”

Section: Comparison Of the Eosmentioning

confidence: 96%

“…The values of the first three parameters are obtained by the least-squares fitting technique for Au, CsCl and Xe at a reference temperature T R (see Table 1). The experimental volume data are taken from Heinz and Jeanolz [4] for Au, from Vaidya et al [5] for CsCl and from Anderson et al [6] for xeon. In order to distinguish between the three forms of equations, the subscripts V, K and B represent the calculated results of the equation of Vinet et al, the K-D equation and the Birch equation, respectively, the subscript E indicates the experimental value.…”

Section: Comparison Of the Eosmentioning

confidence: 99%