added calibrants

burnman/calibrants/Armentrout_2015.py

@@ -0,0 +1,55 @@
+# This file is part of BurnMan - a thermoelastic and thermodynamic toolkit for
+# the Earth and Planetary Sciences
+# Copyright (C) 2012 - 2024 by the BurnMan team, released under the GNU
+# GPL v2 or later.
+
+from burnman.eos.birch_murnaghan import BirchMurnaghanBase as BM3
+from burnman.eos.mie_grueneisen_debye import MGDBase
+from burnman.classes.calibrant import Calibrant
+
+
+"""
+Armentrout_2015
+^^^^^^^^^^^^^^^
+"""
+
+
+class Co_fcc(Calibrant):
+ """
+ The FCC Cobalt pressure standard reported by Armentrout
+ (2015; https://doi.org/10.1063/1.4935087).
+ """
+
+ def __init__(self):
+ def _pressure_Armentrout_fccCo(volume, temperature, params):
+
+ # Isothermal pressure (GPa)
+ pressure_model = BM3()
+ P0 = pressure_model.pressure(params["T_0"], volume, params)
+
+ # Thermal pressure
+ thermal_model = MGDBase()
+ Pth0 = thermal_model._thermal_pressure(params["T_0"], volume, params)
+ Pth = thermal_model._thermal_pressure(temperature, volume, params)
+
+ # Total pressure
+ P = P0 + Pth - Pth0
+
+ return P
+
+ _params_Armentrout_fccCo = {
+ "V_0": 6.7529e-06,
+ "K_0": 196.0e9,
+ "Kprime_0": 4.7,
+ "Debye_0": 385.0,
+ "grueneisen_0": 2.0,
+ "q_0": 1.3,
+ "n": 1.0,
+ "T_0": 300.0,
+ "P_0": 0.0,
+ "Z": 4.0,
+ }
+
+ Calibrant.__init__(
+ self, _pressure_Armentrout_fccCo, "pressure", _params_Armentrout_fccCo
+ )

burnman/calibrants/Campbell_2009.py

@@ -0,0 +1,53 @@
+# This file is part of BurnMan - a thermoelastic and thermodynamic toolkit for
+# the Earth and Planetary Sciences
+# Copyright (C) 2012 - 2024 by the BurnMan team, released under the GNU
+# GPL v2 or later.
+
+from burnman.eos.birch_murnaghan import BirchMurnaghanBase as BM3
+from burnman.eos.mie_grueneisen_debye import MGDBase
+from burnman.classes.calibrant import Calibrant
+
+
+"""
+Campbell_2009
+^^^^^^^^^^^^^
+"""
+
+
+class Ni_fcc(Calibrant):
+ """
+ The FCC Ni pressure standard reported by
+ Campbell (2009; https://doi.org/10.1016/j.epsl.2009.07.022).
+ """
+
+ def __init__(self):
+ def _pressure_Campbell_Ni(volume, temperature, params):
+
+ # Isothermal pressure (GPa)
+ pressure_model = BM3()
+ P0 = pressure_model.pressure(params["T_0"], volume, params)
+
+ # Thermal pressure
+ thermal_model = MGDBase()
+ Pth0 = thermal_model._thermal_pressure(params["T_0"], volume, params)
+ Pth = thermal_model._thermal_pressure(temperature, volume, params)
+
+ # Total pressure
+ P = P0 + Pth - Pth0
+
+ return P
+
+ _params_Campbell_Ni = {
+ "V_0": 6.5870e-06,
+ "K_0": 179.0e9,
+ "Kprime_0": 4.3,
+ "Debye_0": 415.0,
+ "grueneisen_0": 2.5,
+ "q_0": 1.0,
+ "n": 1.0,
+ "T_0": 300.0,
+ "P_0": 0.0,
+ "Z": 4.0,
+ }
+
+ Calibrant.__init__(self, _pressure_Campbell_Ni, "pressure", _params_Campbell_Ni)

burnman/calibrants/Chidester_2021.py

@@ -0,0 +1,55 @@
+# This file is part of BurnMan - a thermoelastic and thermodynamic toolkit for
+# the Earth and Planetary Sciences
+# Copyright (C) 2012 - 2024 by the BurnMan team, released under the GNU
+# GPL v2 or later.
+
+from burnman.eos.birch_murnaghan import BirchMurnaghanBase as BM3
+from burnman.eos.mie_grueneisen_debye import MGDBase
+from burnman.classes.calibrant import Calibrant
+
+
+"""
+Chidester_2021
+^^^^^^^^^^^^^^
+"""
+
+
+class KCl_B2(Calibrant):
+ """
+ The B2 KCl pressure standard reported by
+ Chidester et al. (2021; https://doi.org/10.1103/PhysRevB.104.094107).
+ """
+
+ def __init__(self):
+ def _pressure_Chidester_KCl(volume, temperature, params):
+
+ # Isothermal pressure (GPa)
+ pressure_model = BM3()
+ P0 = pressure_model.pressure(params["T_0"], volume, params)
+
+ # Thermal pressure
+ thermal_model = MGDBase()
+ Pth0 = thermal_model._thermal_pressure(params["T_0"], volume, params)
+ Pth = thermal_model._thermal_pressure(temperature, volume, params)
+
+ # Total pressure
+ P = P0 + Pth - Pth0
+
+ return P
+
+ _params_Chidester_KCl = {
+ "V_0": 3.1200e-05,
+ "K_0": 24.0e9,
+ "Kprime_0": 4.56,
+ "Debye_0": 235.0,
+ "grueneisen_0": 2.9,
+ "q_0": 1.0,
+ "n": 2.0,
+ "T_0": 300.0,
+ "P_0": 0.0,
+ "Z": 1.0,
+ }
+
+ Calibrant.__init__(
+ self, _pressure_Chidester_KCl, "pressure", _params_Chidester_KCl
+ )

burnman/calibrants/Decker_1971.py

@@ -1,54 +1,66 @@
 # This file is part of BurnMan - a thermoelastic and thermodynamic toolkit for
 # the Earth and Planetary Sciences
-# Copyright (C) 2012 - 2022 by the BurnMan team, released under the GNU
+# Copyright (C) 2012 - 2024 by the BurnMan team, released under the GNU
 # GPL v2 or later.
 
 """
 Decker_1971
 ^^^^^^^^^^^
 """
 
-import numpy as np
-from ..eos.birch_murnaghan import birch_murnaghan
-from ..eos import MGD2
-from ..eos import debye
-from ..classes.calibrant import Calibrant
+from burnman.eos.mie_grueneisen_debye import MGDBase
+from burnman.classes.calibrant import Calibrant
 
 
 class NaCl_B1(Calibrant):
  """
  The NaCl (B1 structured) pressure standard reported by Decker (1971).
 
  .. note:: This calibrant is not exactly the same as that proposed by Decker.
- The cold compression curve has here been approximated by a
- Birch-Murnaghan EoS.
-
- .. todo:: Make the calibrant exactly match that published by Decker.
+ The cold compression curve has here been approximated by a 4th order
+ Birch-Murnaghan EoS, as described in Matsui (2012).
  """
 
  def __init__(self):
  def _pressure_Decker_NaCl(volume, temperature, params):
- p300 = birch_murnaghan(params["V_0"] / volume, params)
- grueneisen = MGD2._grueneisen_parameter(0.0, params["V_0"] / volume, params)
- Debye_T = params["Debye_0"] * np.exp(
- (params["grueneisen_0"] - grueneisen) / params["q_0"]
+
+ # Isothermal pressure (GPa)
+ a = (3 / 2) * (params["Kprime_0"] - 4)
+ b = (
+ 9 * params["K_0"] * params["Kprime_prime_0"]
+ + 9 * params["Kprime_0"] ** 2
+ - 63 * params["Kprime_0"]
+ + 143
+ )
+ f = 0.5 * ((volume / params["V_0"]) ** (-2 / 3) - 1)
+ K_T = (
+ params["K_0"]
+ * ((1 + 2 * f) ** (5 / 2))
+ * (1 + (7 + 2 * a) * f + (9 * a + 3 * b) * f**2 + 11 * b * f**3)
  )
- Eqh = debye.thermal_energy(temperature, Debye_T, params["n"])
- EqhR = debye.thermal_energy(params["refT"], Debye_T, params["n"])
- dpqh = (Eqh - EqhR) * (grueneisen / volume)
- pressure = p300 + dpqh
- return pressure
+ P0 = 3 * f * params["K_0"] * (1 + 2 * f) ** (5 / 2) * (1 + a * f + b * f**2)
+
+ # Thermal pressure
+ thermal_model = MGDBase()
+ Pth0 = thermal_model._thermal_pressure(params["T_0"], volume, params)
+ Pth = thermal_model._thermal_pressure(temperature, volume, params)
+
+ # Total pressure
+ P = (P0 * 1e9) + Pth - Pth0
+
+ return P
 
  _params_Decker_NaCl = {
- "V_0": 2.7015e-05,
- "K_0": 24.02e9,
- "Kprime_0": 4.7369,
- "Debye_0": 279,
+ "V_0": 2.7013e-05,
+ "K_0": 23.7,
+ "Kprime_0": 5.04, # 4.91 in Matsui (2012), however 5.04 is required to reproduce values in Table 4.
+ "Kprime_prime_0": -0.267,
+ "Debye_0": 279.0,
  "grueneisen_0": 1.59,
  "q_0": 0.93,
  "n": 2.0,
- "refT": 298.15,
- "P_0": 0,
+ "T_0": 300.0,
+ "P_0": 0.0,
  "Z": 4.0,
  }
 

burnman/calibrants/Dewaele_2008.py

@@ -0,0 +1,52 @@
+# This file is part of BurnMan - a thermoelastic and thermodynamic toolkit for
+# the Earth and Planetary Sciences
+# Copyright (C) 2012 - 2024 by the BurnMan team, released under the GNU
+# GPL v2 or later.
+
+from burnman.eos.vinet import Vinet
+from burnman.eos.mie_grueneisen_debye import MGDBase
+from burnman.classes.calibrant import Calibrant
+
+"""
+Dewaele_2008
+^^^^^^^^^^^^
+"""
+
+
+class Ni(Calibrant):
+ """
+ The Ni pressure standard reported by
+ Dewaele (2008; Table IV; https://doi.org/10.1103/PhysRevB.78.104102).
+ """
+
+ def __init__(self):
+ def _pressure_Dewaele_Ni(volume, temperature, params):
+
+ # Isothermal pressure (GPa)
+ pressure_model = Vinet()
+ P0 = pressure_model.pressure(params["T_0"], volume, params)
+
+ # Thermal pressure
+ thermal_model = MGDBase()
+ Pth0 = thermal_model._thermal_pressure(params["T_0"], volume, params)
+ Pth = thermal_model._thermal_pressure(temperature, volume, params)
+
+ # Total pressure
+ P = P0 + Pth - Pth0
+
+ return P
+
+ _params_Dewaele_Ni = {
+ "V_0": 6.5792e-06,
+ "K_0": 176.7e9,
+ "Kprime_0": 5.23,
+ "Debye_0": 415.0,
+ "grueneisen_0": 1.98,
+ "q_0": 1.3,
+ "n": 1.0,
+ "T_0": 300.0,
+ "P_0": 0.0,
+ "Z": 4.0,
+ }
+
+ Calibrant.__init__(self, _pressure_Dewaele_Ni, "pressure", _params_Dewaele_Ni)