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1958--Bernardes-N--Xe

Citation: N. Bernardes (1958), "Theory of Solid Ne, A, Kr, and Xe at 0°K", Physical Review, 112(5), 1534-1539. DOI: 10.1103/physrev.112.1534.
Abstract: A quantum-mechanical variational technique is applied to an Einstein model of a solid, and the heats of sublimation and equations of state of solid Ne, A, Kr, and Xe are calculated at 0°K. Mie-Lennard-Jones 6-12 potentials appropriate to the gas-phase data are used throughout, and the importance of quantum-mechanical effects is discussed; in general, good agreement with experiment is obtained. From the theoretical zero-point energies equivalent Debye temperatures, θ, are calculated, and from the dependence of these θ on volume, Grüneisen constants are computed in good agreement with experiment. Theoretical compressibility curves (at 0°K) are presented, and compared with the available experimental data; in the case of Ne, the only substance for which high-pressure data are available, the agreement is rather good up to 20 k atmos.

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Notes: Listing found at https://openkim.org. This KIM potential is the "low cutoff" variation.
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Notes: Listing found at https://openkim.org. This KIM potential is the "medium cutoff" variation.
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See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is the "high cutoff" variation.
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Date Created: October 5, 2010 | Last updated: June 09, 2022