Mie–Gruneisen equation of state

The Mie-Grüneisen equation of state is a relation between the pressure and the volume of a solid at a given temperature.^[1]^[2] It is used to determine the pressure in a shock-compressed solid. The Mie-Grüneisen relation is a special form of the Grüneisen model which describes the effect that changing the volume of a crystal lattice has on its vibrational properties. Several variations of the Mie–Grüneisen equation of state are in use.

The Grüneisen model can be expressed in the form

\Gamma =V\left({\frac {dp}{de}}\right)_{V}

where V is the volume, p is the pressure, e is the internal energy, and Γ is the Grüneisen parameter which represents the thermal pressure from a set of vibrating atoms. If we assume that Γ is independent of p and e, we can integrate Grüneisen's model to get

p-p_{0}={\frac {\Gamma }{V}}(e-e_{0})

where p₀ and e₀ are the pressure and internal energy at a reference state usually assumed to be the state at which the temperature is 0K. In that case p₀ and e₀ are independent of temperature and the values of these quantities can be estimated from the Hugoniot equations. The Mie-Grüneisen equation of state is a special form of the above equation.

History

Gustav Mie, in 1903, developed an intermolecular potential for deriving high-temperature equations of state of solids.^[3] In 1912 Eduard Grüneisen extended Mie's model to temperatures below the Debye temperature at which quantum effects become important.^[4] Grüneisen's form of the equations is more convenient and has become the usual starting point for deriving Mie-Grüneisen equations of state.^[5]

Expressions for the Mie-Grüneisen equation of state

A temperature-corrected version that is used in computational mechanics has the form^[6] (see also,^[7] p. 61)

p={\frac {\rho _{0}C_{0}^{2}\chi \left[1-{\frac {\Gamma _{0}}{2}}\,\chi \right]}{\left(1-s\chi \right)^{2}}}+\Gamma _{0}E;\quad \chi :=1-{\cfrac {\rho _{0}}{\rho }}

where $C_{0}$ is the bulk speed of sound, $\rho _{0}$ is the initial density, $\rho$ is the current density, $\Gamma _{0}$ is Grüneisen's gamma at the reference state, $s=dU_{s}/dU_{p}$ is a linear Hugoniot slope coefficient, $U_{s}$ is the shock wave velocity, $U_{p}$ is the particle velocity, and $E$ is the internal energy per unit reference volume. An alternative form is

p={\frac {\rho _{0}C_{0}^{2}(\eta -1)\left[\eta -{\frac {\Gamma _{0}}{2}}(\eta -1)\right]}{\left[\eta -s(\eta -1)\right]^{2}}}+\Gamma _{0}E;\quad \eta :={\cfrac {\rho }{\rho _{0}}}\,.

A rough estimate of the internal energy can be computed using

E={\frac {1}{V_{0}}}\int C_{v}dT\approx {\frac {C_{v}(T-T_{0})}{V_{0}}}=\rho _{0}c_{v}(T-T_{0})

where $V_{0}$ is the reference volume at temperature $T=T_{0}$ , $C_{v}$ is the heat capacity and $c_{v}$ is the specific heat capacity at constant volume. In many simulations, it is assumed that $C_{p}$ and $C_{v}$ are equal.

Parameters for various materials

material	$\rho _{0}$ (kg/m³)	$c_{v}$ (J/kg-K)	$C_{0}$ (m/s)	$s$	$\Gamma _{0}$ ( $T<T_{1}$ )	$\Gamma _{0}$ ( $T>=T_{1}$ )	$T_{1}$ (K)
Copper	8960	390	3933 ^[8]	1.5 ^[8]	1.99 ^[9]	2.12 ^[9]	700

Derivation of the equation of state

From Grüneisen's model we have

(1)\qquad p-p_{0}={\frac {\Gamma }{V}}(e-e_{0})

where p₀ and e₀ are the pressure and internal energy at a reference state. The Hugoniot equations for the conservation of mass, momentum, and energy are

\rho _{0}U_{s}=\rho (U_{s}-U_{p})~~,\quad p_{H}-p_{{H0}}=\rho _{0}U_{s}U_{p}\quad {\text{and}}\quad p_{H}U_{p}=\rho _{0}U_{s}\left({\frac {U_{p}^{2}}{2}}+E_{H}-E_{{H0}}\right)

where ρ₀ is the reference density, ρ is the density due to shock compression, p_H is the pressure on the Hugoniot, E_H is the internal energy per unit mass on the Hugoniot, U_s is the shock velocity, and U_p is the particle velocity. From the conservation of mass, we have

{\frac {U_{p}}{U_{s}}}=1-{\frac {\rho _{0}}{\rho }}=1-{\frac {V}{V_{0}}}=:\chi \,.

Where we defined $V=1/\rho$ , the specific volume (volume per unit mass).

For many materials U_s and U_p are linearly related, i.e., U_s = C₀ + s U_p where C₀ and s depend on the material. In that case, we have

U_{s}=C_{0}+s\chi U_{s}\quad {\text{or}}\quad U_{s}={\frac {C_{0}}{1-s\chi }}\,.

The momentum equation can then be written (for the principal Hugoniot where p_H0 is zero) as

p_{H}=\rho _{0}\chi U_{s}^{2}={\frac {\rho C_{0}^{2}\chi }{(1-s\chi )^{2}}}\,.

Similarly, from the energy equation we have

p_{H}\chi U_{s}={\tfrac {1}{2}}\rho \chi ^{2}U_{s}^{3}+\rho _{0}U_{s}E_{H}={\tfrac {1}{2}}p_{H}\chi U_{s}+\rho _{0}U_{s}E_{H}\,.

Solving for e_H, we have

E_{H}={\tfrac {1}{2}}{\frac {p_{H}\chi }{\rho _{0}}}={\tfrac {1}{2}}p_{H}(V_{0}-V)

With these expressions for p_H and E_H, the Grüneisen model on the Hugoniot becomes

p_{H}-p_{0}={\frac {\Gamma }{V}}\left({\frac {p_{H}\chi V_{0}}{2}}-e_{0}\right)\quad {\text{or}}\quad {\frac {\rho C_{0}^{2}\chi }{(1-s\chi )^{2}}}\left(1-{\frac {\chi }{2}}\,{\frac {\Gamma }{V}}\,V_{0}\right)-p_{0}=-{\frac {\Gamma }{V}}e_{0}\,.

If we assume that Γ/V = Γ₀/V₀ and note that $p_{0}=-de_{0}/dV$ , we get

(2)\qquad {\frac {\rho C_{0}^{2}\chi }{(1-s\chi )^{2}}}\left(1-{\frac {\Gamma _{0}\chi }{2}}\right)+{\frac {de_{0}}{dV}}+{\frac {\Gamma _{0}}{V_{0}}}e_{0}=0\,.

The above ordinary differential equation can be solved for e₀ with the initial condition e₀ = 0 when V = V₀ (χ = 0). The exact solution is

{\begin{aligned}e_{0}={\frac {\rho C_{0}^{2}V_{0}}{2s^{4}}}{\Biggl [}&\exp(\Gamma _{0}\chi )({\tfrac {\Gamma _{0}}{s}}-3)s^{2}-{\frac {[{\tfrac {\Gamma _{0}}{s}}-(3-s\chi )]s^{2}}{1-s\chi }}+\\&\exp \left[-{\tfrac {\Gamma _{0}}{s}}(1-s\chi )\right](\Gamma _{0}^{2}-4\Gamma _{0}s+2s^{2})({\text{Ei}}[{\tfrac {\Gamma _{0}}{s}}(1-s\chi )]-{\text{Ei}}[{\tfrac {\Gamma _{0}}{s}}]){\Biggr ]}\end{aligned}}

where Ei[z] is the exponential integral. The expression for p₀ is

{\begin{aligned}p_{0}=-{\frac {de_{0}}{dV}}={\frac {\rho C_{0}^{2}}{2s^{4}(1-\chi )}}{\Biggl [}&{\frac {s}{(1-s\chi )^{2}}}{\Bigl (}-\Gamma _{0}^{2}(1-\chi )(1-s\chi )+\Gamma _{0}[s\{4(\chi -1)\chi s-2\chi +3\}-1]\\&-\exp(\Gamma _{0}\chi )[\Gamma _{0}(\chi -1)-1](1-s\chi )^{2}(\Gamma _{0}-3s)+s[3-\chi s\{(\chi -2)s+4\}]{\Bigr )}\\&-\exp \left[-{\tfrac {\Gamma _{0}}{s}}(1-s\chi )\right][\Gamma _{0}(\chi -1)-1](\Gamma _{0}^{2}-4\Gamma _{0}s+2s^{2})({\text{Ei}}[{\tfrac {\Gamma _{0}}{s}}(1-s\chi )]-{\text{Ei}}[{\tfrac {\Gamma _{0}}{s}}]){\Biggr ]}\,.\end{aligned}}

Plots of e₀ and p₀ for copper as a function of χ.

For commonly encountered compression problems, an approximation to the exact solution is a power series solution of the form

e_{0}(V)=A+B\chi (V)+C\chi ^{2}(V)+D\chi ^{3}(V)+\dots

and

p_{0}(V)=-{\frac {de_{0}}{dV}}=-{\frac {de_{0}}{d\chi }}\,{\frac {d\chi }{dV}}={\frac {1}{V_{0}}}\,(B+2C\chi +3D\chi ^{2}+\dots )\,.

Substitution into the Grüneisen model gives us the Mie-Grüneisen equation of state

p={\frac {1}{V_{0}}}\,(B+2C\chi +3D\chi ^{2}+\dots )+{\frac {\Gamma _{0}}{V_{0}}}\left[e-(A+B\chi +C\chi ^{2}+D\chi ^{3}+\dots )\right]\,.

If we assume that the internal energy e₀ = 0 when V = V₀ (χ = 0) we have A = 0. Similarly, if we assume p₀ = 0 when V = V₀ we have B = 0. The Mie-Grüneisen equation of state can then be written as

p={\frac {1}{V_{0}}}\left[2C\chi \left(1-{\tfrac {\Gamma _{0}}{2}}\chi \right)+3D\chi ^{2}\left(1-{\tfrac {\Gamma _{0}}{3}}\chi \right)+\dots \right]+\Gamma _{0}E

where E is the internal energy per unit reference volume. Several forms of this equation of state are possible.

Comparison of exact and first-order Mie-Grüneisen equation of state for copper.

If we take the first-order term and substitute it into equation (2), we can solve for C to get

C={\frac {\rho C_{0}^{2}V_{0}}{2(1-s\chi )^{2}}}\,.

Then we get the following expression for p :

p={\frac {\rho C_{0}^{2}\chi }{(1-s\chi )^{2}}}\left(1-{\tfrac {\Gamma _{0}}{2}}\chi \right)+\Gamma _{0}E\,.

This is the commonly used first-order Mie-Grüneisen equation of state.

References

↑ Roberts, J. K., & Miller, A. R. (1954). Heat and thermodynamics (Vol. 4). Interscience Publishers.
↑ Burshtein, A. I. (2008). Introduction to thermodynamics and kinetic theory of matter. Wiley-VCH.
↑ Mie, G. (1903) "Zur kinetischen Theorie der einatomigen Körper." Annalen der Physik 316.8, p. 657-697.
↑ Grüneisen, E. (1912). Theorie des festen Zustandes einatomiger Elemente. Annalen der Physik, 344(12), 257-306.
↑ Lemons, D. S., & Lund, C. M. (1999). Thermodynamics of high temperature, Mie–Gruneisen solids. American Journal of Physics, 67, 1105.
↑ Zocher, M.A.; Maudlin, P.J. (2000), "An evaluation of several hardening models using Taylor cylinder impact data", Conference: COMPUTATIONAL METHODS IN APPLIED SCIENCES AND ENGINEERING, BARCELONA (ES), 09/11/2000--09/14/2000, retrieved 2009-05-12
↑ Wilkins, M.L. (1999), Computer simulation of dynamic phenomena, retrieved 2009-05-12
1 2 Mitchell, A.C.; Nellis, W.J. (1981), "Shock compression of aluminum, copper, and tantalum", Journal of Applied Physics, 52 (5): 3363, Bibcode:1981JAP....52.3363M, doi:10.1063/1.329160, retrieved 2009-05-12
1 2 MacDonald, R.A.; MacDonald, W.M. (1981), "Thermodynamic properties of fcc metals at high temperatures", Physical Review B, 24 (4): 1715–1724, Bibcode:1981PhRvB..24.1715M, doi:10.1103/PhysRevB.24.1715

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