Thermodynamic Properties of Solid Argon and Krypton

Klein, Michael L.; Kœhler, Thomas; Gray, R. L.

doi:10.1103/physrevb.7.1571

Cited by 22 publications

(3 citation statements)

References 18 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…5,6 However, the QHA does not deal with phonon interaction effects, which can be treated by perturbation theory 7 when anharmonicity is not large, or by different self-consistent phonon theories for larger anharmonicities. 8,9,10,11 A different theoretical procedure is the Feynman path integral method, 12 which is well-suited to study thermodynamic properties of solids at temperatures lower than the Debye temperature Θ D , where the quantum nature of the atomic nuclei is relevant. The combination of path integrals with Monte Carlo (MC) sampling enables us to carry out quantitative and nonperturbative studies of anharmonic effects in solids.…”

Section: Introductionmentioning

confidence: 99%

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

Herrero

Ramı́rez

2005

Phys. Rev. B

View full text Add to dashboard Cite

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.

show abstract

Section: Introductionmentioning

confidence: 99%

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

Herrero

Ramı́rez

2005

Phys. Rev. B

View full text Add to dashboard Cite

show abstract

“…Anharmonic effects in rare-gas solids have been studied theoretically by means of different approaches, among which one finds the so-called quasiharmonic approximation (QHA) [4,5], perturbation expansions [6,7] and self-consistent phonon theories [8][9][10][11]. In particular, isotopic effects in the lattice parameter of neon and argon were estimated by comparing results obtained from Lennard-Jones potentials with different parameters [6].…”

Section: Introductionmentioning

confidence: 99%

Isotopic effect in the lattice parameter of rare-gas solids

Herrero

2003

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

The dependence of the lattice parameter of rare-gas (Lennard-Jones) solids on isotopic mass has been studied by the path-integral Monte Carlo method. Simulations were carried out in the isothermal–isobaric ensemble, which allows us to study this isotopic effect as a function of temperature and pressure. In the limit T → 0 and at ambient pressure, the difference Δa between lattice parameters of isotopically pure crystals with lightest and heaviest isotopic mass is found to range from 8.7 × 10−3 Å for Ne to 1.2 × 10−3 Å for Xe. This isotopic effect decreases appreciably upon increasing temperature. At 80 K, Δa for Ar, Kr and Xe is found to be less than one-third of the corresponding low-temperature value. An applied hydrostatic pressure also causes an important decrease in Δa. For Ne and Xe, a pressure of 30 kbar reduces this difference by a factor of 6.5 and 3.1, respectively. These differences in lattice parameter are larger than the sensitivity limit presently achieved in experimental studies, even for solid xenon at its Debye temperature.

show abstract

“…The thermodynamic properties of the RGS's have thus been calculated by Monte Carlo and molecular dynamics simulations using LJ potentials as well as other sophisticated pair potentials, often parametrized empirically. 12,[14][15][16][17][18] For example, specific heats at constant volume for argon, determined by Monte Carlo and molecular dynamics calculations, showed reasonable agreement with experimental data at temperatures in the range 20-90 K. 14,15 Those calculations were based on models of the fcc lattice with only 108 particles, using the Wigner-Kirkwood expansion of the free energy. Such predictions of the specific heat reported in the literature show discrepancies which are sensitive upon the methodologies used.…”

Section: Introductionmentioning

confidence: 75%

Lattice dynamics for fcc rare gas solids Ne, Ar, and Kr fromab initiopotentials

2007

View full text Add to dashboard Cite

Specific heat at constant volume calculations are presented from lattice dynamic calculations of harmonic phonon branches for the face-centered cubic crystals of Ne, Ar, and Kr using ab initio two-body potentials. The calculated temperature-dependent specific heats and derived Debye temperatures are in good agreement with experimental results. The unusually low Debye temperature of Ne in comparison to the heavier rare gas solids is analyzed in detail.

show abstract

Thermodynamic Properties of Solid Argon and Krypton

Cited by 22 publications

References 18 publications

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

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

Isotopic effect in the lattice parameter of rare-gas solids

Lattice dynamics for fcc rare gas solids Ne, Ar, and Kr fromab initiopotentials

Contact Info

Product

Resources

About