2.3.3.3.128. NXmicrostructure_score_results

Status:

application definition (contribution), extends NXobject

Description:

Application definition for storing results of the SCORE cellular automata model. ...

Application definition for storing results of the SCORE cellular automata model.

The SCORE cellular automata model for primary recrystallization is an example of a typical materials engineering application used within the field of so-called Integral Computational Materials Engineering (ICME) whereby one can simulate the evolution of microstructures.

Specifically the SCORE model can be used to simulate the growth of nuclei during static recrystallization. The model is described in the literature:

Symbols:

The symbols used in the schema to specify e.g. dimensions of arrays

n_summary_stats: The total number of summary statistic log entries

n_b: Number of boundaries of the bounding box or primitive about the computational domain

n_p: Number of parameter required for chosen orientation parameterization

n_tex: Number of texture components identified

d: Dimensionality

c: Cardinality

n_front: Number of active cells in the (recrystallization) front

n_grains: Number of grains in the computer simulation

Groups cited:

NXcg_grid, NXcg_hexahedron, NXcoordinate_system, NXcs_profiling, NXdata, NXentry, NXmicrostructure, NXnote, NXobject, NXprocess, NXprogram

Structure:

ENTRY: (required) NXentry

definition: (required) NX_CHAR ⤆

Obligatory value: NXmicrostructure_score_results

identifier_simulation: (required) NX_UINT

Simulation ID as an alias to refer to this simulation.

description: (optional) NX_CHAR

Discouraged free-text field to add further details to the computation.

start_time: (required) NX_DATE_TIME ⤆

ISO 8601 time code with local time zone offset to UTC information ...

ISO 8601 time code with local time zone offset to UTC information included when the simulation was started.

end_time: (recommended) NX_DATE_TIME ⤆

ISO 8601 time code with local time zone offset to UTC information ...

ISO 8601 time code with local time zone offset to UTC information included when the simulation ended.

config: (required) NXnote ⤆

Configuration file with the parameterization of the ...

Configuration file with the parameterization of the SCORE model that was used for this simulation.

file_name: (required) NX_CHAR ⤆

algorithm: (required) NX_CHAR ⤆

checksum: (required) NX_CHAR ⤆

profiling: (optional) NXcs_profiling

program1: (required) NXprogram

Name of the program with which the simulation was performed.

program: (required) NX_CHAR ⤆

@version: (required) NX_CHAR ⤆

environment: (optional) NXobject

Programs and libraries representing the computational environment

PROGRAM: (required) NXprogram

program: (required) NX_CHAR ⤆

@version: (required) NX_CHAR ⤆

sample_reference_frame: (required) NXcoordinate_system

type: (required) NX_CHAR ⤆

Obligatory value: cartesian

handedness: (required) NX_CHAR ⤆

Obligatory value: right_handed

origin: (required) NX_CHAR ⤆

Obligatory value: front_bottom_left

x_alias: (required) NX_CHAR ⤆

Obligatory value: rolling_direction

x_direction: (required) NX_CHAR ⤆

Obligatory value: east

y_alias: (required) NX_CHAR ⤆

Obligatory value: transverse_direction

y_direction: (required) NX_CHAR ⤆

Obligatory value: in

z_alias: (required) NX_CHAR ⤆

Obligatory value: normal direction

z_direction: (required) NX_CHAR ⤆

Obligatory value: north

discretization: (required) NXmicrostructure

grid: (required) NXcg_grid ⤆

dimensionality: (required) NX_POSINT ⤆

cardinality: (required) NX_POSINT ⤆

origin: (required) NX_NUMBER ⤆

symmetry: (required) NX_CHAR ⤆

cell_dimensions: (required) NX_NUMBER ⤆

extent: (required) NX_UINT

identifier_offset: (required) NX_INT ⤆

boundary: (required) NXcg_hexahedron

A tight bounding box or sphere or bounding primitive about the grid.

number_of_boundaries: (required) NX_POSINT {units=NX_UNITLESS}

How many distinct boundaries are distinguished? ...

How many distinct boundaries are distinguished? Most grids discretize a cubic or cuboidal region. In this case six sides can be distinguished, each making an own boundary.

boundary_conditions: (required) NX_INT (Rank: 1, Dimensions: [6]) {units=NX_UNITLESS}

The boundary conditions for each boundary: ...

The boundary conditions for each boundary:

  • 0 - undefined

  • 1 - open

  • 2 - periodic

  • 3 - mirror

  • 4 - von Neumann

  • 5 - Dirichlet

boundaries: (required) NX_CHAR (Rank: 1, Dimensions: [6])

Name of the boundaries. Left, right, front, back, bottom, top, ...

Name of the boundaries. Left, right, front, back, bottom, top, The field must have as many entries as there are number_of_boundaries.

SPATIOTEMPORAL: (required) NXobject

Documentation of the spatiotemporal evolution for each CA domain. ...

Documentation of the spatiotemporal evolution for each CA domain.

SCORE is a hybrid parallelized code that can evolve multiple replicas in parallel. The set of replicas is distributed across MPI processes. Each such replica is then evolved via OpenMP multi-threading.

Instances should use spatiotemporal as a name prefix.

summary_statistics: (required) NXprocess

Summary quantities which are the result of some post-processing of the sna ...

Summary quantities which are the result of some post-processing of the snapshot data (averaging, integrating, interpolating) happening for practical and performance reasons during the simulation. Place used for storing descriptors from continuum mechanics and thermodynamics at the scale of the entire ROI.

kinetics: (recommended) NXdata ⤆

Evolution of the recrystallized volume fraction over time.

@signal: (required) NX_CHAR ⤆

@axes: (required) NX_CHAR ⤆

@time_indices: (required) NX_UINT

@iteration_indices: (optional) NX_UINT

@temperature_indices: (optional) NX_UINT

@x_indices: (required) NX_UINT

title: (recommended) NX_CHAR ⤆

time: (required) NX_FLOAT (Rank: 1, Dimensions: [n_summary_stats]) {units=NX_TIME}

Evolution of the physical time not to be confused with wall-clock time ...

Evolution of the physical time not to be confused with wall-clock time or profiling data.

iteration: (required) NX_INT (Rank: 1, Dimensions: [n_summary_stats]) {units=NX_UNITLESS}

Iteration or increment counter.

temperature: (required) NX_FLOAT (Rank: 1, Dimensions: [n_summary_stats]) {units=NX_TEMPERATURE}

Evolution of the simulated temperature over time.

x: (required) NX_FLOAT (Rank: 1, Dimensions: [n_summary_stats]) {units=NX_DIMENSIONLESS} ⤆

Recrystallized volume fraction.

stress: (optional) NXdata ⤆

type: (required) NX_CHAR

Which type of stress. ...

Which type of stress.

Obligatory value: cauchy

tensor: (required) NX_FLOAT (Rank: 3, Dimensions: [n_summary_stats, 3, 3]) {units=NX_ANY}

Applied external stress tensor on the ROI.

strain: (optional) NXdata ⤆

type: (required) NX_CHAR

Which type of strain.

tensor: (required) NX_FLOAT (Rank: 3, Dimensions: [n_summary_stats, 3, 3]) {units=NX_ANY}

Applied external strain tensor on the ROI.

deformation_gradient: (optional) NXprocess

type: (required) NX_CHAR

Which type of deformation gradient. ...

Which type of deformation gradient.

Obligatory value: piola

tensor: (required) NX_FLOAT (Rank: 3, Dimensions: [n_summary_stats, 3, 3]) {units=NX_ANY}

Applied deformation gradient tensor on the ROI.

MICROSTRUCTURE: (required) NXmicrostructure

Instances should use microstructure as a name prefix.

time: (required) NX_FLOAT

iteration: (required) NX_UINT {units=NX_UNITLESS}

Iteration or increment counter.

temperature: (required) NX_FLOAT {units=NX_TEMPERATURE}

Simulated temperature for this snapshot.

x: (required) NX_FLOAT {units=NX_DIMENSIONLESS}

Current recrystallized volume fraction (taking fractional infections int ...

Current recrystallized volume fraction (taking fractional infections into account).

x_set: (required) NX_FLOAT {units=NX_DIMENSIONLESS}

Target value for which a snapshot was requested for the recrystallized v ...

Target value for which a snapshot was requested for the recrystallized volume fraction.

grid: (recommended) NXcg_grid ⤆

identifier_crystal: (recommended) NX_UINT (Rank: 3, Dimensions: [n_x, n_y, n_z]) {units=NX_UNITLESS}

Grain identifier for each cell.

identifier_thread: (optional) NX_UINT (Rank: 3, Dimensions: [n_x, n_y, n_z]) {units=NX_UNITLESS}

Identifier of the OpenMP thread which processed this part of the grid.

crystals: (required) NXobject ⤆

representation: (recommended) NX_CHAR ⤆

number_of_crystals: (recommended) NX_UINT ⤆

number_of_phases: (recommended) NX_UINT ⤆

identifier_crystal_offset: (recommended) NX_INT

identifier_crystal: (recommended) NX_INT (Rank: 1, Dimensions: [n_grains]) ⤆

identifier_phase_offset: (recommended) NX_INT

identifier_phase: (recommended) NX_INT (Rank: 1, Dimensions: [n_grains]) ⤆

volume: (required) NX_FLOAT (Rank: 1, Dimensions: [n_grains]) {units=NX_VOLUME}

Volume of each grain accounting also for partially transformed cells.

bunge_euler: (required) NX_FLOAT (Rank: 2, Dimensions: [n_grains, 3]) {units=NX_ANGLE}

Bunge-Euler angle triplets for each grain.

dislocation_density: (recommended) NX_FLOAT (Rank: 1, Dimensions: [n_grains]) {units=NX_ANY}

Current value for the dislocation density as a measure of the remainin ...

Current value for the dislocation density as a measure of the remaining stored energy in assumed crystal defects inside each grain.

is_deformed: (recommended) NX_BOOLEAN (Rank: 1, Dimensions: [n_grains])

Is the grain deformed.

is_recrystallized: (recommended) NX_BOOLEAN (Rank: 1, Dimensions: [n_grains])

Is the grain recrystallized.

recrystallization_front: (recommended) NXobject

Details about those cells which in this time step represent the discrete ...

Details about those cells which in this time step represent the discrete recrystallization front.

halo_region: (optional) NX_UINT (Rank: 1, Dimensions: [n_front]) {units=NX_UNITLESS}

Which cells are currently in a halo region of threads.

mobility_weight: (recommended) NX_FLOAT (Rank: 1, Dimensions: [n_front]) {units=NX_UNITLESS}

So-called mobility weight which is a scaling factor to control the ...

So-called mobility weight which is a scaling factor to control the mobility of the grain boundary that is modelled sweeping cells that make the discrete recrystallization front.

coordinate: (recommended) NX_NUMBER (Rank: 2, Dimensions: [n_front, 3]) {units=NX_UNITLESS}

The x, y, z grid coordinates of each cell in the recrystallization front.

identifier_deformed_grain: (recommended) NX_UINT (Rank: 1, Dimensions: [n_front]) {units=NX_UNITLESS}

Grain identifier assigned to each cell in the recrystallization front.

identifier_recrystallized_grain: (recommended) NX_UINT (Rank: 1, Dimensions: [n_front]) {units=NX_UNITLESS}

Grain identifier assigned to each nucleus which affected that cell in ...

Grain identifier assigned to each nucleus which affected that cell in the recrystallization front.

identifier_thread: (optional) NX_UINT (Rank: 1, Dimensions: [n_front]) {units=NX_UNITLESS}

Identifier of the OpenMP thread processing each cell in the recrystall ...

Identifier of the OpenMP thread processing each cell in the recrystallization front.

infection_direction: (optional) NX_UINT (Rank: 1, Dimensions: [n_front]) {units=NX_UNITLESS}

Hint about the direction from which the cell was infected.

Hypertext Anchors

List of hypertext anchors for all groups, fields, attributes, and links defined in this class.

NXDL Source:

https://github.com/FAIRmat-NFDI/nexus_definitions/tree/fairmat/contributed_definitions/NXmicrostructure_score_results.nxdl.xml