pyiron_atomistics.atomistics.master.murnaghan.MurnaghanDebyeModel

class pyiron_atomistics.atomistics.master.murnaghan.MurnaghanDebyeModel(murnaghan, num_steps=50)

Bases: DebyeModel

Calculate Thermodynamic Properties based on the Murnaghan output

__init__(murnaghan, num_steps=50)

Initialize the DebyeModel class.

Parameters: - fit_dict (dict): The fit dictionary containing the volume and bulk modulus information. - masses (list[float]): The masses of the atoms in the system. - num_steps (int): The number of steps for volume interpolation. Default is 50.

Methods

__init__(murnaghan[, num_steps])	Initialize the DebyeModel class.
energy_vib(T[, debye_T, low_T_limit])	Calculate the vibrational energy.
interpolate([volumes])	Interpolate the energy based on the fit dictionary and volumes.
polynomial([poly_fit, volumes])

Attributes

debye_temperature	Get the Debye temperature.
num_steps	Get the number of steps for volume interpolation.
publication
volume	Get the array of volumes.

property debye_temperature: tuple[float]

Get the Debye temperature.

Returns: - tuple[float]: The Debye temperature values.

energy_vib(T: ndarray, debye_T: tuple[float] = None, low_T_limit: bool = True)

Calculate the vibrational energy.

Parameters: - T (np.ndarray): The array of temperatures. - debye_T (tuple[float]): The Debye temperature values. If None, use the Debye temperature of the DebyeModel. - low_T_limit (bool): Whether to use the low temperature limit. Default is True.

Returns: - np.ndarray: The array of vibrational energy values.

interpolate(volumes: ndarray = None) → ndarray

Interpolate the energy based on the fit dictionary and volumes.

Parameters: - volumes (np.ndarray): The array of volumes. If None, use the volume array of the DebyeModel.

Returns: - np.ndarray: The interpolated energy values.

property num_steps: int

Get the number of steps for volume interpolation.

Returns: - int: The number of steps.

property volume: ndarray

Get the array of volumes.

Returns: - np.ndarray: The array of volumes.