2.3.3.3.127. NXmicrostructure_score_config

Status:

application definition (contribution), extends NXobject

Description:

Application definition to configure a simulation with the SCORE model. ...

Application definition to configure a simulation with the SCORE model.

Symbols:

n_dg_ori: Number of Bunge-Euler angle triplets for deformed grains.

n_rx_ori: Number of Bunge-Euler angle triplets for recrystallization nuclei.

n_ori: Number of texture components to analyze.

n_drag: Number of support points for the linearized drag profile.

n_temp: Number of support points for the desired time-temperature profile.

n_defrag: Number of entries when to defragment i.e. garbage collect the memory holding state information for recrystallized cells.

n_snapshot: Number of entries when to collect snapshots of the evolving microstructure.

n_su: Number of solitary unit domains to export.

d: Dimensionality of the simulation.

Groups cited:

NXcg_grid, NXcs_profiling, NXdata, NXentry, NXmicrostructure, NXnote, NXobject, NXprogram, NXsample, NXuser

Structure:

ENTRY: (required) NXentry

definition: (required) NX_CHAR ⤆

Obligatory value: NXmicrostructure_score_config

identifier_simulation: (required) NX_UINT

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 configuration file was created.

profiling: (optional) NXcs_profiling

USER: (optional) NXuser ⤆

sample: (recommended) NXsample ⤆

dimensionality: (required) NX_UINT

Dimensionality of the simulation. ...

Dimensionality of the simulation.

Obligatory value: 3

type: (required) NX_CHAR ⤆

A qualifier whether the sample is a real one or a virtual one. ...

A qualifier whether the sample is a real one or a virtual one.

Any of these values: experiment | simulation

atom_types: (required) NX_CHAR

List of comma-separated elements from the periodic table that are ...

List of comma-separated elements from the periodic table that are contained in the specimen. If the specimen substance has multiple components, all elements from each component must be included in atom_types.

The purpose of the field is to offer research data management systems an opportunity to parse the relevant elements without having to interpret these from the resources pointed to by identifier_parent or walk through eventually deeply nested groups in data instances.

program1: (recommended) NXprogram

Name of the program whereby this config file was created.

program: (required) NX_CHAR ⤆

@version: (required) NX_CHAR ⤆

environment: (recommended) NXobject

Programs and libraries representing the computational environment

PROGRAM: (required) NXprogram

program: (required) NX_CHAR ⤆

@version: (required) NX_CHAR ⤆

material: (required) NXobject

(Mechanical) properties of the material which scale the ...

(Mechanical) properties of the material which scale the amount of stored (elastic) energy in the system and thus mainly affect recrystallization kinetics.

shear_modulus: (required) NX_FLOAT {units=NX_PRESSURE}

Reference shear modulus at zero Kelvin.

burgers_vector: (required) NX_FLOAT {units=NX_LENGTH}

Magnitude of the Burgers vector at zero Kelvin.

melting_temperature: (required) NX_FLOAT {units=NX_TEMPERATURE}

Melting temperature

deformation: (required) NXobject

Details about the geometry and properties of the polycrystal that represents ...

Details about the geometry and properties of the polycrystal that represents the starting configuration (typically a deformed microstructure) for the simulation.

model: (required) NX_CHAR

Which model should be used to generate a starting microstructure. ...

Which model should be used to generate a starting microstructure.

  • cuboidal, a regular array of equally shaped cuboidal grains

  • poisson_voronoi, a discretized poisson voronoi

  • ebsd, a microstructure synthesized based on a simulated or measured EBSD orientation map

  • damask, the result of a simulation from DAMASK.

Any of these values: cuboidal | poisson_voronoi | ebsd | damask

extent: (required) NX_FLOAT (Rank: 1, Dimensions: [3]) {units=NX_LENGTH}

Extent of each deformed grain in voxel along the ...

Extent of each deformed grain in voxel along the x, y, and z direction when model is cuboidal.

diameter: (required) NX_FLOAT {units=NX_LENGTH}

Average spherical diameter when model is poisson_voronoi.

ensemble: (optional) NXobject

Settings for instantiating properties of deformed grains when model is cub ...

Settings for instantiating properties of deformed grains when model is cuboidal or poisson.

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

Set of Bunge-Euler orientations (:math:`\varphi_1`, :math:`\Phi`, :math: ...

Set of Bunge-Euler orientations (\(\varphi_1\), \(\Phi\), \(\varphi_2\) ) out of which the orientations of deformed grains are sampled.

stored_energy: (required) NX_FLOAT (Rank: 1, Dimensions: [n_dg_ori]) {units=NX_ANY}

Set of stored elastic energy quantified as a dislocation density which i ...

Set of stored elastic energy quantified as a dislocation density which is assigned to deformed grains with orientations from bunge_euler with index queries matching for the bunge_euler and stored_energy fields.

ebsd: (optional) NXnote ⤆

Settings for instantiating properties of deformed grains from an ...

Settings for instantiating properties of deformed grains from an EBSD orientation map when model is cuboidal or poisson.

file_name: (required) NX_CHAR ⤆

algorithm: (required) NX_CHAR ⤆

Obligatory value: sha256

checksum: (required) NX_CHAR ⤆

stepsize: (required) NX_FLOAT (Rank: 1, Dimensions: [d]) {units=NX_LENGTH}

Extent of the pixel of the EBSD orientation mapping assuming square-shap ...

Extent of the pixel of the EBSD orientation mapping assuming square-shaped pixels or cube-shaped voxels respectively.

damask: (optional) NXnote ⤆

Settings for instantiating properties of deformed grains and nuclei when m ...

Settings for instantiating properties of deformed grains and nuclei when model is damask.

file_name: (required) NX_CHAR ⤆

Name of the DREAM.3D HDF5 file that was instantiated from the ...

Name of the DREAM.3D HDF5 file that was instantiated from the a previously performed DAMASK simulation.

algorithm: (required) NX_CHAR ⤆

Obligatory value: sha256

checksum: (required) NX_CHAR ⤆

nucleation: (required) NXobject

Phenomenological model according to which recrystallization nuclei ...

Phenomenological model according to which recrystallization nuclei are placed into the domain whose growth is studied with the simulation.

spatial_distribution: (required) NX_CHAR

According to which model will the nuclei become distributed spatially: ...

According to which model will the nuclei become distributed spatially:

  • csr, complete spatial randomness

  • custom, implementation-specific

  • gb, nuclei placed at grain boundaries

Any of these values: csr | damask

incubation_time: (required) NX_CHAR

According to which model will the nuclei start to grow. ...

According to which model will the nuclei start to grow.

Obligatory value: site_saturation

orientation: (required) NX_CHAR

According to which model will the nuclei get their orientation assigned: ...

According to which model will the nuclei get their orientation assigned:

  • ensemble, picking randomly one from ensemble/bunge_euler

  • random, picking randomly on the SO3

  • damask, picking based on information provided in deformation/damask

Any of these values: ensemble | random | damask

ensemble: (required) NXobject

Settings for instantiating properties of nuclei for recrystallizing grains.

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

Set of Bunge-Euler orientations (:math:`\varphi_1`, :math:`\Phi`, :math: ...

Set of Bunge-Euler orientations (\(\varphi_1\), \(\Phi\), \(\varphi_2\) ) out of which the orientations of nuclei/recrystallized grains are sampled.

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

Incubation time which is assigned to deformed grains with orientations f ...

Incubation time which is assigned to deformed grains with orientations from bunge_euler with index queries matching for the bunge_euler and stored_energy fields.

grain_boundary_mobility: (required) NXobject

Model for the assumed mobility of grain boundaries with different disorienta ...

Model for the assumed mobility of grain boundaries with different disorientation implemented as parameterized Turnbull’s model for thermally-activated grain boundary migration.

model: (required) NX_CHAR

Which type of fundamental model for the grain boundary mobility. ...

Which type of fundamental model for the grain boundary mobility.

Grain boundaries with disorientation angle smaller than 15 degree are considered as low-angle grain boundaries. Other grain boundaries are high-angle boundaries.

Any of these values: sebald_gottstein | rollett_holm

sebald_gottstein: (optional) NXobject

Parameter of the Sebald-Gottstein migration model.

lagb_pre_factor: (required) NX_FLOAT {units=NX_ANY}

Pre-exponential factor for low-angle grain boundaries.

lagb_enthalpy: (required) NX_FLOAT {units=NX_ANY}

Migration activation enthalpy for low-angle grain boundaries.

hagb_pre_factor: (required) NX_FLOAT {units=NX_ANY}

Pre-exponential factor for high-angle grain boundaries.

hagb_enthalpy: (required) NX_FLOAT {units=NX_ANY}

Migration activation enthalpy for high-angle grain boundaries.

special_pre_factor: (required) NX_FLOAT {units=NX_ANY}

Pre-exponential factor for high-angle grain boundaries which in ...

Pre-exponential factor for high-angle grain boundaries which in bicrystal or other tailored experiments showed a particular high mobility.

special_enthalpy: (required) NX_FLOAT {units=NX_ANY}

Migration activation enthalpy for high-angle grain boundaries which in ...

Migration activation enthalpy for high-angle grain boundaries which in bicrystal or other tailored experiments showed a particular high mobility.

rollett_holm: (required) NXobject

Parameter of the Rollett-Holm migration model.

pre_factor: (required) NX_FLOAT {units=NX_ANY}

Pre-exponential factor for the fastest grain boundary in the system.

enthalpy: (required) NX_FLOAT {units=NX_ANY}

Migration activation enthalpy for the fastest grain boundary in the system.

c1: (required) NX_FLOAT {units=NX_DIMENSIONLESS}

Mobility scaling factor \(c_1\). Typically 0.99 or higher but not 1.

c2: (required) NX_FLOAT {units=NX_UNITLESS}

Mobility scaling factor \(c_2\). Typically 5.

c3: (required) NX_FLOAT {units=NX_UNITLESS}

Mobility scaling factor \(c_3\). Typically 9.

stored_energy_recovery: (required) NXobject

Time-dependent reduction of the stored energy to account for recovery effects.

model: (required) NX_CHAR

Which type of recovery model. ...

Which type of recovery model.

Obligatory value: none

dispersoid_drag: (required) NXobject

Reduction of the grain boundary migration speed due to the presence of dispe ...

Reduction of the grain boundary migration speed due to the presence of dispersoids through which the total grain boundary area of the recrystallization front can be reduced while the boundary is arrested at the dispersoids.

model: (required) NX_CHAR

Which type of drag model. ...

Which type of drag model.

Any of these values: none | zener_smith

zener_smith: (required) NXobject

Parameter of the Zener-Smith drag model when model is zener_smith.

pre_factor: (required) NX_FLOAT {units=NX_UNITLESS}

Configuration-dependent constant which factorizes the drag pressure.

surface_energy: (required) NX_FLOAT {units=NX_ANY}

Average surface energy of the grain-boundary-dispersoid-surface configur ...

Average surface energy of the grain-boundary-dispersoid-surface configuration which factorizes the drag pressure.

radius_evolution: (required) NXdata ⤆

Assumed dispersoid mean radius-time profile

@signal: (required) NX_CHAR ⤆

@axes: (required) NX_CHAR ⤆

@time_indices: (required) NX_UINT

@radius_indices: (required) NX_UINT

title: (required) NX_CHAR ⤆

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

Support point of the linearized curve of simulated time matching ...

Support point of the linearized curve of simulated time matching a specific support point of the average dispersoid radius.

@long_name: (required) NX_CHAR

radius: (required) NX_FLOAT (Rank: 1, Dimensions: [n_drag]) {units=NX_LENGTH}

Support point of the linearized curve of the average dispersoid radius.

@long_name: (required) NX_CHAR

component_analysis: (required) NXobject

name: (required) NX_CHAR (Rank: 1, Dimensions: [n_ori])

Given name of a texture component.

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

Bunge-Euler angle representation :math:`\varphi_1`, :math:`\Phi`, :math:`\ ...

Bunge-Euler angle representation \(\varphi_1\), \(\Phi\), \(\varphi_2\) of the of texture components in sequence of the name field.

theta: (required) NX_FLOAT (Rank: 1, Dimensions: [n_ori]) {units=NX_ANGLE}

Integration radius that constraints the theta angular region of the orient ...

Integration radius that constraints the theta angular region of the orientation space (SO3) about each central location (obeying symmetries) as specified by bunge_euler indexed in the same sequence as the bunge_euler and name fields.

time_temperature: (required) NXdata ⤆

Desired simulated time-temperature profile

@signal: (required) NX_CHAR ⤆

@axes: (required) NX_CHAR ⤆

@time_indices: (required) NX_UINT

@temperature_indices: (required) NX_UINT

title: (required) NX_CHAR ⤆

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

Support point of the linearized curve of simulated time matching ...

Support point of the linearized curve of simulated time matching a specific support point of the temperature.

@long_name: (required) NX_CHAR

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

Support point of the linearized curve of the temperature.

@long_name: (required) NX_CHAR

discretization: (required) NXmicrostructure

Relevant data to instantiate a starting configuration that is typically ...

Relevant data to instantiate a starting configuration that is typically a microstructure in deformed conditions where (elastic) energy is stored in the form of crystal defects (mostly dislocations). The SCORE model does not resolve individual dislocations but works with one homogenized mean-field density per grain. For simulations that are instantiated from EBSD datasets or crystal plasticity simulations individual values are available for each voxel that may be used as is for each voxel or may need a pre-processing of the data to coarse-grain material point-specific values to values averaged per deformed grain.

grid: (required) NXcg_grid ⤆

extent: (required) NX_UINT (Rank: 1, Dimensions: [3]) {units=NX_UNITLESS}

Extend of each CA domain in voxel along the x, y, and z direction. ...

Extend of each CA domain in voxel along the x, y, and z direction. Deformation of sheet material is assumed. The x axis is assumed pointing along the rolling direction. The y axis is assumed pointing along the transverse direction. The z axis is assumed pointing along the normal direction.

cell_dimensions: (required) NX_FLOAT {units=NX_LENGTH}

Edge length of the material point that in SCORE ...

Edge length of the material point that in SCORE is discretized via equisized cubic voxels.

numerics: (required) NXobject

Criteria which enable to stop the simulation in a controlled manner. ...

Criteria which enable to stop the simulation in a controlled manner. Whichever criterion is fulfilled first stops the simulation. Furthermore, numerical configuration required to achieve a stable numerical integration.

max_x: (required) NX_FLOAT {units=NX_DIMENSIONLESS}

Maximum recrystallized volume fraction.

max_time: (required) NX_FLOAT {units=NX_TIME}

Maximum simulated physical time.

max_iteration: (required) NX_UINT {units=NX_UNITLESS}

Maximum number of iteration steps.

max_delta_x: (required) NX_FLOAT {units=NX_DIMENSIONLESS}

Maximum fraction equivalent to the migration of the ...

Maximum fraction equivalent to the migration of the fastest grain boundary in the system how much a cell may be consumed in a single iteration.

x_set: (required) NX_FLOAT (Rank: 1, Dimensions: [n_snapshot]) {units=NX_DIMENSIONLESS}

List of target values at which recrystallized volume fractions the state ...

List of target values at which recrystallized volume fractions the state of the CA is evaluated and stored. The code documents summary statistics like recrystallized volume fraction for each iteration and the volume of each grain. Furthermore, snapshots of the microstructure are stored. These can take much disk space though because SCORE is able to evolve CA with up to \(1600^3\) cells. Snapshot data document the current microstructure including the assignment of grains and cells surplus the state of the recrystallization front.

Despite these front data make up for approximately one order of magnitude less cells than represented in the domain, more numerical data have to be collected for each cell in the front than just a grain identifier.

cell_cache: (required) NXobject

Parameter which control the memory management ...

Parameter which control the memory management of cells in the recrystallization front.

initial: (required) NX_FLOAT {units=NX_UNITLESS}

Fraction of the total number of cells in the CA which ...

Fraction of the total number of cells in the CA which should initially be allocated for offering storage for cells making up the recrystallization front.

realloc: (required) NX_FLOAT {units=NX_UNITLESS}

By how much more times should the already allocated memory ...

By how much more times should the already allocated memory be increased to offer space for storing states of cells in the recrystallization front.

defragment: (required) NX_BOOLEAN

Should the cache for cells in the recrystallization front ...

Should the cache for cells in the recrystallization front be defragmented on-the-fly or not.

defragment_x: (required) NX_FLOAT (Rank: 1, Dimensions: [n_defrag]) {units=NX_DIMENSIONLESS}

Target values at which recrystallized volume fraction the cache ...

Target values at which recrystallized volume fraction the cache for cells in the recrystallization front will be defragmented on-the-fly. Defragmentation packs active cells closer into main memory to reduce cache misses in subsequent evaluations of the recrystallization front.

solitary_unit: (required) NXobject

apply: (required) NX_BOOLEAN

Perform a statistical analyses of the results as it was proposed ...

Perform a statistical analyses of the results as it was proposed by M. Kühbach (solitary unit model ensemble approach).

number_of_domains: (required) NX_UINT {units=NX_UNITLESS}

How many independent cellular automaton domains ...

How many independent cellular automaton domains should be instantiated.

rediscretization: (required) NX_UINT {units=NX_UNITLESS}

Into how many time steps should the real time interval be discretized upon ...

Into how many time steps should the real time interval be discretized upon during post-processing the results with the solitary unit modeling approach.

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_config.nxdl.xml