Phonons in solid argon

Glyde, H. R.; Smoes, M. G.

doi:10.1103/physrevb.22.6391

Cited by 21 publications

(7 citation statements)

References 40 publications

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“…Unlike in this paper, the main pursuit of these studies had been the temperature dependences of the phonons, particularly near melting. 1,9,11 However, they have also produced phonon frequencies in agreement with the observed values near 0 K. The quasiharmonic and the self-consistent harmonic approxi- mations, with several corrections, have been used along with empirical pair potentials like the LJ, the Bobetic-Barker, 12 the Azis-Chen, and variants such as the HFD-B developed by Aziz and co-workers. 19,[26][27][28] The contribution of three-body forces has also been considered through Axilrod-Teller-Muto terms.…”

Section: Methodssupporting

confidence: 59%

“…19,[26][27][28] The contribution of three-body forces has also been considered through Axilrod-Teller-Muto terms. 9 Figure 1 shows that the three types of two-body potentials chosen ͑LJ, HFD-B, and ab initio ELJ͒ predict phonon branches with slight discrepancies between them, which are at most of 8% in the case of Kr and 4% in the cases of argon and neon. When comparing the predicted and the experimentally measured phonons, the ab initio ELJ potential gives the closest results for neon and the most deviated for krypton.…”

Section: Methodsmentioning

confidence: 99%

“…7 The findings cited from empirical calculations are consistent with a history of theoretical approaches: namely, models of the RGS lattice dynamics based on sums of pair potentials, often of the Lennard-Jones ͑LJ͒ type, 8 to represent the potential of the solid. 1,6,[9][10][11][12] Thus theoretical studies of the RGS's have focused on the development of realistic pair potentials, as well as on the evaluation of corrections by many-body interactions, multiple neighbors, and anharmonic effects.…”

Section: Introductionmentioning

confidence: 99%

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

2007

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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.

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Section: Methodssupporting

confidence: 59%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

2007

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“…The SCP theory and its modifications were used successfully to evaluate the dynamical properties of both three-dimensional ͑3D͒ crystals [11][12][13][14][15] and plane adsorbed monolayers of atoms. 16 -18 Particularly, the improved self-consistent ͑ISC͒ model, which is the SCH approximation corrected for cubic anharmonicity, provides a satisfactory description of the phonon spectrum 13,19 and thermodynamic properties of the rare gas ͑RGC's͒ [11][12][13]20,21 crystals, except for temperatures near the melting point, where the iteration process shows poor convergence. This shortcoming is avoided within the effective potential theory, [22][23][24] developed during the past decade.…”

Section: Introductionmentioning

confidence: 99%

Binary distribution functions of atoms of simple crystals

Karasevskii

Lubashenko

2002

Phys. Rev. B

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We propose a method of statistical description of simple crystals and calculation of their thermodynamic functions and equation of state. The method is based on the derivation of an exact expression for the binary distribution function of atomic displacements and a variational procedure for the determination of an effective constant of the quasielastic bond of atoms of the crystal. For rare gas crystals with Morse and Lennard-Jones potentials, we obtained the equation of state and thermodynamic parameters of the solid-state, which are in agreement with experimental data. We also found that a solid-state instability occurs near the observed melting temperature of the crystal, corresponding to a point above which there is no more an equilibrium effective parameter of the quasielastic bond.

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“…In connection with this, it has been previously reported that the neglect of three-body forces leads to a too small value of c 11 and c 12 , while the value of c 44 remains unaffected by this fact. 32 The elastic constants derived from the propagation velocity of the HA phonons have also been plotted in Fig. 9.…”

Section: B Pressure Dependence Of XL Phonon Energy and Elastic Constmentioning

confidence: 99%

Anharmonic phonon energies in rare-gas solids derived by path-integral simulations

Ramı́rez

Herrero

2005

Phys. Rev. B

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Vibrational properties of rare-gas solids are studied as a function of temperature and pressure by pathintegral Monte Carlo simulations with a Lennard-Jones potential model. The calculation of the static susceptibility tensor, that represents the linear response of the equilibrium system to vanishingly small forces on the atomic nuclei, leads to a nonperturbative approximation of the crystal phonons. The intrinsic anharmonicity of vibrational modes is quantified by comparison to harmonic phonon energies calculated at the equilibrium volume of the solid. Results obtained for longitudinal and transverse phonon energies at the boundary of the Brillouin zone, as well as elastic constants estimated from the propagation velocity of selected phonons, are compared to available experimental data for solid Ne and Ar. The studied temperatures cover a range from 4 K to the triple point of the rare-gas solids, while the largest studied pressures amount to about 40 kbar, that corresponds roughly to the validity limit of the employed potential model.

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Phonons in solid argon

Cited by 21 publications

References 40 publications

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

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

Binary distribution functions of atoms of simple crystals

Anharmonic phonon energies in rare-gas solids derived by path-integral simulations

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