Unstable Stacking Fault Energy (USFE) Transformation¶

USFETransformation ¶

USFETransformation(
    slip_plane: str = "110",
    start: float = 0.0,
    stop: float = 1.0,
    num_steps: int = 11,
)

Generates rigidly displaced structures for USFE calculations.

Supports BCC-like slip planes 110 and 112. For each displacement fraction, atoms in the upper half-space relative to the selected plane are shifted along the corresponding in-plane slip direction.

Initializes the USFETransformation object.

Parameters:

Name	Type	Description	Default
`slip_plane`	`str`	Slip plane label, either `"110"` or `"112"`. Defaults to `"110"`.	`'110'`
`start`	`float`	Starting displacement fraction. Defaults to 0.0.	`0.0`
`stop`	`float`	Ending displacement fraction. Defaults to 1.0.	`1.0`
`num_steps`	`int`	Number of displacement points. Defaults to 11.	`11`

Raises:

Type	Description
`ValueError`	If `slip_plane` is not supported.

apply_transformation ¶

apply_transformation(
    structure: Structure,
) -> dict[str, Any]

Applies rigid displacements to create GSFE/USFE structures.

Parameters:

Name	Type	Description	Default
`structure`	`Structure`	Input structure used as the reference state.	required

Returns:

Type	Description
`dict[str, Any]`	dict[str, dict[float, Structure] \| float]: A dictionary with keys `"displaced_structures"`, mapping displacement fractions to the corresponding displaced `Structure`, and `"fault_area"`, the fault-plane area in Angstrom squared.