Source code for burnman.minerals.RS_2014_liquids

# This file is part of BurnMan - a thermoelastic and thermodynamic toolkit for
# the Earth and Planetary Sciences
# Copyright (C) 2012 - 2021 by the BurnMan team, released under the GNU
# GPL v2 or later.

"""
RS_2014_liquids
^^^^^^^^^^^^^^^

Liquids from Ramo and Stixrude (2014) FPMD simulations.
There are some typos in the article which have been corrected where marked
with the help of David Munoz Ramo.
"""

import numpy as np
from ..classes.mineral import Mineral
from ..utils.chemistry import dictionarize_formula, formula_mass




class Fe2SiO4_liquid(Mineral):
    def __init__(self):
        formula = "Fe2SiO4"
        formula = dictionarize_formula(formula)
        self.params = {
            "name": "Fe2SiO4_liquid",
            "formula": formula,
            "equation_of_state": "dks_l",
            "V_0": 59.7717e-6,  # modified for T_0
            "T_0": 1900.0,  # corrected
            "O_theta": 1,
            "O_f": 4,
            "m": 0.6,
            "a": np.array(
                [
                    [-4252948.0, 997810.188],
                    [-599315.125, 12032.8936],
                    [12572739.0, 7299239.5],
                    [53442800.0, -26791676.0],
                    [52981912.0, 0.0],
                ]
            ),  # corrected order
            "zeta_0": 0.0161350928,  # 0.0166734, # the comment is a refit to David's dataset
            "xi": 0.34431043,  # 0.34431053, # the comment is a refit to David's dataset
            "Tel_0": 1919.3553,  # 1921.6813, # the comment is a refit to David's dataset
            "eta": 0.0127067110,  # 0.0127067, # the comment is a refit to David's dataset
            "spin_a": [-0.00011134, 0.00010863],
            "spin_b": [3.53793, -3.81421, 2.83703, -0.676241],
            "n": sum(formula.values()),
            "molar_mass": formula_mass(formula),
        }
        Mineral.__init__(self)