Analytic fits to atom-in-jellium shear modulus predictions

Damian Swift, Lawrence Livermore National Laboratory
5/27/2021 - LLNL-TR-814454

Fits to AJ shear modulus calculations from ρ0 to the limit of the corresponding AJ EOS table (usually 1000 ρ0), adjusted to reproduce STP shear modulus where possible. Fitting minimized the fractional difference, so low-pressure points would be reproduced accurately despite the wide-ranging tabulation.

AJ calculations were at T=0. Isochoric variation G(T) has been small for all cases spot-tested so far, and may have either sign.

Equation used:

G(ρ)

The fitted equation usually matches the AJ data to within a few percent. Between numerical noise in the AJ calculation and probably-physical structure not captured by the equation, the deviation could be up to 20% in some places in most models, and 30% in a few.

AJ does not capture structural phase transitions or phases stabilized by directional bonds, where the shear modulus may vary by a greater amount.

Where possible, STP ρ,G were used as parameters, and low pressure AJ points were deweighted or removed if necessary. Otherwise, such as where AJ fails to capture solid phases with a significantly different shear modulus, the AJ data were fitted as far down in pressure as possible, G0 was also fitted if necessary, and ρ0 was also adjusted if needed to keep G0>0. The resulting models are not intended for use at low pressure, though some are probably adequate for practical purposes.

ρ0 (g/cm3)G0 (GPa)μtG1 (GPa)p1Notes
Ag10.49306.09.5e21.81
Al2.7261.72.2e21.686
Ar1.50.02517641.72≥3 g/cm3. ρ0 is arbitrary. G0 consistent with zero.
Au19.3279.72.2e31.81
Be1.8513221.8e21.54
Bi9.78126.32.4e21.98Uses STP ρ, G but otherwise >100 GPa
C3.52280131.64e31.378≥7 g/cm3
Cd8.65195.85.0e21.86
Co8.9075111.5e31.69≥11 g/cm3
Cr7.19115.06.79.0e21.71
Cu8.96488.11.40e31.704
Fe7.87452.59.31.2e31.68
Ga5.913.33106.0e21.73≥100 GPa
Ge5.3234112.75.4e21.71≥10 g/cm3, but used dia ref values
H0.514.53.08.2e11.43≥ρ0 which is arbitrary, and ≤500 g/cm3.
H0.5153.91.03e21.379≥ρ0 which is arbitrary, and ≤500000 g/cm3.
2H1.010.71.56.1e11.50≥ρ0 which is arbitrary.
He0.50.326551.390≥2 g/cm3. ρ0 is arbitrary. G0 consistent with zero.
Hf13.3169525e31.56≥16 g/cm3
Hg151.8121.3e31.82ρ0 approximate. G0 consistent with zero.
I8.0182.162.65e21.94≥ρ0, which is arbitrary.
In7.3110.35.33.5e21.866
Ir22.5621011.54.2e31.738
Kr3.00181.3e21.79≥ρ0, which is arbitrary.
Lu9.84127.2743.2e31.56
Mg1.738191.8871.73for 3 to 1000 g/cm3
Mg1.7383.0e41408.0e21.39≥100 g/cm3
Mn7.2176.4101.1e31.67
Mo10.281357.71.3e31.75fitted G0
Nb8.57795.58.0e21.79fitted G0
Ne4.86007.31.0e31.57for 12 to 5000 g/cm3. ρ0 is arbitrary.
Ne4.8900222.7e31.40≥20 g/cm3. ρ0 is arbitrary.
Ni8.90876101.8e31.67
O62411.63.6e31.392≥ρ0, which is arbitrary.
Os22.5922213.24.8e31.717
Pb11.345.694.6e21.91
Pd12.0234471.6e31.75
Pt21.456166.94.8e41.33
Re21.02178144e31.725
Rh12.4115082.2e31.71
Ru12.451732061.1e51.11
S3.554.34.0e21.68≥ρ0, which is arbitrary.
Sb8.0112.93.2e21.90≥ρ0, which is arbitrary.
Sc5.017353.9e21.77≥15 g/cm3. ρ0 is arbitrary.
Si2.329113.72.1e21.69≥100 GPa
Sn7.26584.22.9e21.89>7.5 g/cm3
Ta16.6969811.9e41.41
Tc11.0655.31.3e31.77
Ti4.50627010.64.3e21.71≥150 GPa
Tl11.852.8116.2e21.88
V6.11380129e21.66>10 g/cm3
W19.3161163.7e31.72
Xe3.50.327.4501.955ρ0 approximate
Y10.02904.09.4e21.82≥ρ0, which is arbitrary.
Zn7.14439.89.2e21.72
Zr6.522109.85.4e21.78≥100 GPa

References

D.C. Swift, T. Lockard, S. Hamel, C.J. Wu, L.X. Benedict, and P.A. Sterne, Phys. Rev. B 105, 024110 (2022) and preprint arXiv:2105.12303 (2021).

Acknowledgements

This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

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