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Class: GrainBoundaries

Grain boundary structure and energetics from atomistic simulation.

Relevant for understanding polycrystalline catalyst behaviour,

sintering, and charge/defect segregation.

URI: coremeta4cat:GrainBoundaries

 classDiagram
    class GrainBoundaries
    click GrainBoundaries href "../../classes/GrainBoundaries/"
      MaterialDescriptorMixin <|-- GrainBoundaries
        click MaterialDescriptorMixin href "../../classes/MaterialDescriptorMixin/"
      CalculatedProperty <|-- GrainBoundaries
        click CalculatedProperty href "../../classes/CalculatedProperty/"

      GrainBoundaries : charge_defect_segregation

      GrainBoundaries : crystal_structure

      GrainBoundaries : description

      GrainBoundaries : gb_excess_volume

      GrainBoundaries : gb_structural_units

      GrainBoundaries : grain_boundary_energy

      GrainBoundaries : grain_boundary_plane

      GrainBoundaries : material_composition

      GrainBoundaries : misorientation_angle

      GrainBoundaries : rdf_type





        GrainBoundaries --> "0..1 _recommended_" DefinedTerm : rdf_type
        click DefinedTerm href "../../classes/DefinedTerm/"



      GrainBoundaries : simulation_cell_size

      GrainBoundaries : title

      GrainBoundaries : type





        GrainBoundaries --> "0..1" DefinedTerm : type
        click DefinedTerm href "../../classes/DefinedTerm/"



      GrainBoundaries : value

Inheritance

Slots

Name Cardinality and Range Description Inheritance
grain_boundary_plane *
String		 Crystallographic plane of the grain boundary, expressed using
Miller indices (e.g. "Sigma5 (310)[001]").		 direct
misorientation_angle *
Float
 Misorientation angle between adjacent grains at the boundary. direct
grain_boundary_energy *
Float		 Excess energy per unit area of the grain boundary. direct
simulation_cell_size *
String		 Dimensions of the simulation cell used to model the grain boundary
(e.g. "10×10×30 nm").		 direct
gb_excess_volume *
Float
 Excess volume per unit area associated with the grain boundary. direct
gb_structural_units *
String		 Description of the structural units (repeating atomic motifs) that
constitute the grain boundary structure.		 direct
charge_defect_segregation *
String
 Data describing charge carrier or point defect segregation behaviour
at the grain boundary (e.g. segregation energy per defect type).		 direct
material_composition *
String
 Chemical composition of the simulated material (e.g. "Fe2O3", "Pt/CeO2").
Use empirical formula or SMILES for molecular systems.		 MaterialDescriptorMixin
crystal_structure *
String
 Crystal structure of the simulated material, including space group and
lattice parameters (e.g. "Fm-3m, a=3.92 Å for Pt").		 MaterialDescriptorMixin
title 0..1
String
 This slot is described in more detail within the class in which it is used. QualitativeAttribute
description 0..1
String		 This slot is described in more detail within the class in which it is used. QualitativeAttribute
value 1
String		 The slot to provide the literal value of the QualitativeAttribute. QualitativeAttribute
type 0..1
DefinedTerm		 This slot is described in more detail within the class in which it is used. ClassifierMixin
rdf_type 0..1 recommended
DefinedTerm		 The slot to specify the ontology class that is instantiated by an entity. ClassifierMixin

Identifier and Mapping Information

Schema Source

  • from schema: https://w3id.org/nfdi4cat/coremeta4cat

Mappings

Mapping Type Mapped Value
self coremeta4cat:GrainBoundaries
native coremeta4cat:GrainBoundaries

LinkML Source

Direct

name: GrainBoundaries
description: 'Grain boundary structure and energetics from atomistic simulation.

  Relevant for understanding polycrystalline catalyst behaviour,

  sintering, and charge/defect segregation.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: CalculatedProperty
mixins:
- MaterialDescriptorMixin
slots:
- grain_boundary_plane
- misorientation_angle
- grain_boundary_energy
- simulation_cell_size
- gb_excess_volume
- gb_structural_units
- charge_defect_segregation
class_uri: coremeta4cat:GrainBoundaries

Induced

name: GrainBoundaries
description: 'Grain boundary structure and energetics from atomistic simulation.

  Relevant for understanding polycrystalline catalyst behaviour,

  sintering, and charge/defect segregation.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: CalculatedProperty
mixins:
- MaterialDescriptorMixin
attributes:
  grain_boundary_plane:
    name: grain_boundary_plane
    description: 'Crystallographic plane of the grain boundary, expressed using

      Miller indices (e.g. "Sigma5 (310)[001]").'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:grain_boundary_plane
    alias: grain_boundary_plane
    owner: GrainBoundaries
    domain_of:
    - GrainBoundaries
    range: string
    multivalued: true
  misorientation_angle:
    name: misorientation_angle
    description: Misorientation angle between adjacent grains at the boundary.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat: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: Excess energy per unit area of the grain boundary.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat: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: 'Dimensions of the simulation cell used to model the grain boundary

      (e.g. "10×10×30 nm").'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:simulation_cell_size
    alias: simulation_cell_size
    owner: GrainBoundaries
    domain_of:
    - GrainBoundaries
    range: string
    multivalued: true
  gb_excess_volume:
    name: gb_excess_volume
    description: Excess volume per unit area associated with the grain boundary.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:gb_excess_volume
    alias: gb_excess_volume
    owner: GrainBoundaries
    domain_of:
    - GrainBoundaries
    range: float
    multivalued: true
  gb_structural_units:
    name: gb_structural_units
    description: 'Description of the structural units (repeating atomic motifs) that

      constitute the grain boundary structure.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:gb_structural_units
    alias: gb_structural_units
    owner: GrainBoundaries
    domain_of:
    - GrainBoundaries
    range: string
    multivalued: true
  charge_defect_segregation:
    name: charge_defect_segregation
    description: 'Data describing charge carrier or point defect segregation behaviour

      at the grain boundary (e.g. segregation energy per defect type).'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:charge_defect_segregation
    alias: charge_defect_segregation
    owner: GrainBoundaries
    domain_of:
    - GrainBoundaries
    range: string
    multivalued: true
  material_composition:
    name: material_composition
    description: 'Chemical composition of the simulated material (e.g. "Fe2O3", "Pt/CeO2").

      Use empirical formula or SMILES for molecular systems.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:material_composition
    alias: material_composition
    owner: GrainBoundaries
    domain_of:
    - MaterialDescriptorMixin
    range: string
    multivalued: true
  crystal_structure:
    name: crystal_structure
    description: 'Crystal structure of the simulated material, including space group
      and

      lattice parameters (e.g. "Fm-3m, a=3.92 Å for Pt").'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: SIO:001100
    alias: crystal_structure
    owner: GrainBoundaries
    domain_of:
    - MaterialDescriptorMixin
    range: string
    multivalued: true
  title:
    name: title
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:title
    alias: title
    owner: GrainBoundaries
    domain_of:
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - DefinedTerm
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
  description:
    name: description
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:description
    alias: description
    owner: GrainBoundaries
    domain_of:
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
  value:
    name: value
    description: The slot to provide the literal value of the QualitativeAttribute.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: prov:value
    alias: value
    owner: GrainBoundaries
    domain_of:
    - QualitativeAttribute
    - QuantitativeAttribute
    range: string
    required: true
  type:
    name: type
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:type
    alias: type
    owner: GrainBoundaries
    domain_of:
    - Agent
    - ClassifierMixin
    - Dataset
    - LicenseDocument
    range: DefinedTerm
    inlined: true
  rdf_type:
    name: rdf_type
    description: The slot to specify the ontology class that is instantiated by an
      entity.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: rdf:type
    alias: rdf_type
    owner: GrainBoundaries
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: coremeta4cat:GrainBoundaries