Inverting the Birch-Murnaghan Equation of State

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Discussion Overview

The discussion centers on the challenges of inverting the Birch-Murnaghan equation of state to compute volume (V) from pressure (P) for various compositions. Participants explore methods to efficiently determine V at specific pressures, given the equation's inherent structure that typically yields pressure for a given volume.

Discussion Character

  • Technical explanation
  • Mathematical reasoning
  • Exploratory

Main Points Raised

  • One participant expresses the need to compute volume at specific pressures, noting that the Birch-Murnaghan equation does not allow for direct inversion.
  • Another participant questions the implications of the term involving f_E, suggesting that if V is approximately V0, then pressure approaches zero.
  • A participant confirms that at V=V0, the pressure is indeed zero, indicating ambient pressure conditions.
  • One suggestion involves performing a first-order approximation of f_E in terms of P-P0, neglecting higher-order terms for an initial solution.
  • Another participant recommends using the Newton–Raphson method as a potential approach to find V for given pressures.
  • A follow-up post discusses an algebraic manipulation related to approximating the solution, suggesting a method to express t in terms of x and coefficients A and B.
  • A later reply reiterates the use of the Newton–Raphson method, stating that it has been successfully applied in practice.

Areas of Agreement / Disagreement

Participants present multiple approaches to the problem, with some suggesting approximations while others advocate for numerical methods. No consensus is reached on a single best method, indicating ongoing exploration of the topic.

Contextual Notes

Participants discuss the limitations of the Birch-Murnaghan equation in terms of inversion and the implications of approximations made in the calculations. The discussion highlights the dependence on specific coefficients and the variability in compositions.

Polyamorph
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TL;DR
Efficient method to compute V at given P for a non-invertible equation of state
Hello,

https://www.physicsforums.com/lib/Eqn026.pngI have the pressure (P)-volume (V) Birch-Murnaghan equation of state coeffcients (V_{0},K_{0}, K^{'}_{0}, K^{''}_{0}) for a number of different compositions. I'm interested in the volume at very specific pressures only and ideally I would like to compute V for each composition at a given P. My problem is the Birch-Murnaghan equation of state cannot be inverted and yields pressure for a given volume - the opposite of what I need:
P=3K_{0}f_{E}(1+2f_{E})^{5/2}\left(1+\frac{3}{2}(K^{'}_{0}-4)f_{E}+\frac{3}{2}\left(K_{0}K^{''}_{0}+(K^{'}_{0}-4)(K^{'}_{0}-3)+\frac{35}{9}\right)f^{2}_{E}\right)
where f_{E}=\left[(V_{0}/V)^{2/3}-1\right]/2.

So my question is, what would be the best approach to solve V as a function of P?

I was going to calculate P versus V, then interpolate the result over a specific P range. But I have a large number of compositions (~100 or so) all with different volumes and equation of state coefficients so this seems quite inefficient, particularly as the range of V to compute P will vary depending on composition

What would be an efficient approach to find V for a given P? Am I forgetting something quite trivial?

Thanks for your help!
 
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I'm puzzled by the first term that contains ## f_E ##. (## 3K_o f_E ##). If ## V \approx V_o ##, then ## f_E \approx 0 ##. Does this mean that ## P \approx 0 ##? ## \\ ##
 
Charles Link said:
Does this mean that ## P \approx 0 ##? ## \\ ##

Thanks for your reply. Yes at V=V0 the pressure is zero (ambient pressure).
 
What that means is the equation really reads ## P=P_o+## "what you have as ##P ##". ## \\ ## You may try doing a first order solution of ## f_E ## in terms of ## P-P_o ##, neglecting the ## f_E^2 ## and higher terms. It wouldn't be the perfect solution, but it would be a start. ## \\ ## Alternatively, try something like ## f_E=A(P-P_o)+B(P-P_o)^2+... ##, and see if you can determine ## A ## and ## B ##. (## A ## and ## B ## would come from Taylor series type calculations).
 
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You are "interested in the volume at very specific pressures only". So use the Newton–Raphson method.
 
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A follow-up to post 4: If ## x=At+Bt^2 ##, if my algebra is correct, ##t=\frac{x}{A}-\frac{Bx^2}{A^3} ##, neglecting 3rd order and higher terms.
 
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David Lambert said:
You are "interested in the volume at very specific pressures only". So use the Newton–Raphson method.
I've done it this way, it works! Thanks to both of you for your help.
 
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