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Extend chemcial potential
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src/nomad_simulations/schema_packages/properties/thermodynamics.py

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@@ -130,10 +130,51 @@ class HelmholtzFreeEnergy(BaseEnergy):
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class ChemicalPotential(BaseEnergy):
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"""
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Free energy cost of adding or extracting a particle from a thermodynamic system.
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At finite temperature, the chemical potential determines the equilibrium condition
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for particle exchange between different phases or subsystems. It can be defined
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as the partial derivative of the internal energy with respect to particle number
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at constant entropy and volume, or equivalently as the partial derivative of
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the Gibbs free energy with respect to particle number at constant temperature
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and pressure.
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"""
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iri = 'http://fairmat-nfdi.eu/taxonomy/ChemicalPotential'
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temperature = Quantity(
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type=np.float64,
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unit='kelvin',
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description="""
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Temperature at which the chemical potential is calculated.
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Essential for finite-temperature calculations.
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""",
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)
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particle_number = Quantity(
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type=np.float64,
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description="""
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Number of particles (or particle density) for which the chemical potential applies.
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Can represent electron number, atom number, or other relevant particle count.
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""",
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)
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fermi_energy = Quantity(
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type=np.float64,
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unit='joule',
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description="""
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Fermi energy at T=0K, used as reference for finite-temperature chemical potential.
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At T=0, the chemical potential equals the Fermi energy.
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""",
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)
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type = Quantity(
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type=str,
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description="""
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Type of chemical potential calculation. Examples: 'electronic', 'atomic',
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'ionic', 'molecular'. Helps identify what kind of particles this applies to.
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""",
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)
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class HeatCapacity(PhysicalProperty):
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"""

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