Merge pull request #596 from bobmyhill/calibs

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 +1,68 @@
 # 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).
+    The NaCl (B1 structured) pressure standard reported by
+    Decker (1971; https://doi.org/10.1063/1.1660714).
 
     .. 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 et al. (2012; https://doi.org/10.2138/am.2012.4136).
     """
 
     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)