jaxrts.models.DebyeWallerSolid

class jaxrts.models.DebyeWallerSolid(S_plasma: IonFeatModel, b: IonFeatModel)[source]

This model approximates the static structure factor (SSF) of a solid at finite temperature as suggested by [Gregori et al., 2006a]. It assumes the SSF to consist of a crystal peak feature \(b(k)\), damped by the Debye Waller factor \(2W\), and an increasing, diffuse scattering part, which is described by the static structure factor \(S_\text{plasma}\) of the plasma (or liquid) contributions.

\[S_{ii}(k) = S_\text{plasma}(k) \left[(1 - \exp(-2W)) + \exp(-2W)b(k)\right]\]

Note

Inverting this model and using \(S_\text{plasma}(k) = 1\) has allowed to extract Debye temperatures from DFT-MD simulations [Schuster et al., 2020].

This function uses the jaxrts.plasmastate.PlasmaState 'Debye temperature' model to calculate the Debye Waller factor. Hence, it requires a ‘Debye temperature’ model (defaults to BohmStaver).

See also

jaxrts.static_structure_factors.debyeWallerFactor

Function used to calculate the Debye Waller Factor. Note that the implementation used in jaxrts is based on [Murphy et al., 2008] and differs from the formula in [Gregori et al., 2006a].

Parameters:

  • S_plasma (IonFeatModel) – A model for the static structure factor of the plasma-like scattering contribution.

  • b (IonFeatModel) – A model for the lattice Bragg-peak structure. Likely a PeakCollection.

Methods

Rayleigh_weight(plasma_state, setup)

This is the result from Wünsch [Wünsch, 2011], to calculate the Rayleigh weight for a plasma from multiple species.

S_ii(plasma_state, setup)

__init__(S_plasma, b)

check(plasma_state)

Test if the model is applicable to the PlasmaState.

citation([style, comment])

Return bibliographic information for the Model used.

evaluate(plasma_state, setup)

prepare(plasma_state, key)

Modify the plasma_state in place.

Attributes

allowed_keys

A list of keywords where this model is adequate for

cite_keys

A list of bibtex keys.

Examples using jaxrts.models.DebyeWallerSolid

LatticeDebyeModel for approximating diffuse scattering in crystals

LatticeDebyeModel for approximating diffuse scattering in crystals