Class: GrainBoundaries

Grain boundaries property

classDiagram class GrainBoundaries click GrainBoundaries href "../GrainBoundaries/" CalculatedProperty <|-- GrainBoundaries click CalculatedProperty href "../CalculatedProperty/" GrainBoundaries : charge_defect_segregation GrainBoundaries : gb_excess_volume GrainBoundaries : gb_structural_units GrainBoundaries : grain_boundary_energy GrainBoundaries : grain_boundary_plane GrainBoundaries : identifier GrainBoundaries : material_composition GrainBoundaries : misorientation_angle GrainBoundaries : simulation_cell_size

Inheritance

CatCoreEntity
- CalculatedProperty
  - GrainBoundaries

Slots

Name	Cardinality and Range	Description	Inheritance
material_composition	* String	Material composition	direct
grain_boundary_plane	* String	Grain boundary plane	direct
misorientation_angle	* Float	Misorientation angle	direct
grain_boundary_energy	* Float	Grain boundary energy	direct
simulation_cell_size	* String	Simulation cell size	direct
gb_excess_volume	* Float	GB excess volume	direct
gb_structural_units	* String	GB structural units description	direct
charge_defect_segregation	* String	Charge or defect segregation data	direct
identifier	0..1 String	Unique identifier for the entity	CatCoreEntity

Identifier and Mapping Information

Schema Source

from schema: https://w3id.org/nfdi4cat/catcore

Mappings

Mapping Type	Mapped Value
self	catcore:GrainBoundaries
native	catcore:GrainBoundaries

LinkML Source

Direct

name: GrainBoundaries
description: Grain boundaries property
from_schema: https://w3id.org/nfdi4cat/catcore
is_a: CalculatedProperty
slots:
- material_composition
- grain_boundary_plane
- misorientation_angle
- grain_boundary_energy
- simulation_cell_size
- gb_excess_volume
- gb_structural_units
- charge_defect_segregation
class_uri: catcore:GrainBoundaries

Induced

name: GrainBoundaries
description: Grain boundaries property
from_schema: https://w3id.org/nfdi4cat/catcore
is_a: CalculatedProperty
attributes:
  material_composition:
    name: material_composition
    description: Material composition
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:material_composition
    alias: material_composition
    owner: GrainBoundaries
    domain_of:
    - DielectricTensors
    - PhononDispersion
    - EquationsOfState
    - AqueousStability
    - GrainBoundaries
    - ElectronicStructure
    - Ferroelectrics
    range: string
    multivalued: true
  grain_boundary_plane:
    name: grain_boundary_plane
    description: Grain boundary plane
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:grain_boundary_plane
    alias: grain_boundary_plane
    owner: GrainBoundaries
    domain_of:
    - GrainBoundaries
    range: string
    multivalued: true
  misorientation_angle:
    name: misorientation_angle
    description: Misorientation angle
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:misorientation_angle
    alias: misorientation_angle
    owner: GrainBoundaries
    domain_of:
    - GrainBoundaries
    range: float
    multivalued: true
    unit:
      ucum_code: deg
  grain_boundary_energy:
    name: grain_boundary_energy
    description: Grain boundary energy
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:grain_boundary_energy
    alias: grain_boundary_energy
    owner: GrainBoundaries
    domain_of:
    - GrainBoundaries
    range: float
    multivalued: true
    unit:
      ucum_code: J/m2
  simulation_cell_size:
    name: simulation_cell_size
    description: Simulation cell size
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:simulation_cell_size
    alias: simulation_cell_size
    owner: GrainBoundaries
    domain_of:
    - GrainBoundaries
    range: string
    multivalued: true
  gb_excess_volume:
    name: gb_excess_volume
    description: GB excess volume
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:gb_excess_volume
    alias: gb_excess_volume
    owner: GrainBoundaries
    domain_of:
    - GrainBoundaries
    range: float
    multivalued: true
  gb_structural_units:
    name: gb_structural_units
    description: GB structural units description
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:gb_structural_units
    alias: gb_structural_units
    owner: GrainBoundaries
    domain_of:
    - GrainBoundaries
    range: string
    multivalued: true
  charge_defect_segregation:
    name: charge_defect_segregation
    description: Charge or defect segregation data
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:charge_defect_segregation
    alias: charge_defect_segregation
    owner: GrainBoundaries
    domain_of:
    - GrainBoundaries
    range: string
    multivalued: true
  identifier:
    name: identifier
    description: Unique identifier for the entity
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:identifier
    alias: identifier
    owner: GrainBoundaries
    domain_of:
    - CatCoreEntity
    range: string
class_uri: catcore:GrainBoundaries