2.3.3.3.160. NXmicrostructure_score_config

Status:

application definition, 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_drag: Number of support points for the linearized drag profile.

n_temp: Number of suport 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.

Groups cited:

NXcg_grid, NXcs_profiling, NXentry, NXmicrostructure, NXobject, NXprogram, NXserialized, NXuser

Structure:

ENTRY: (required) NXentry

definition: (required) NX_CHAR ⤆

Obligatory value: NXmicrostructure_score_config

simulation_identifier: (required) NX_UINT

Simulation ID as an alias to refer to this simulation.

description: (required) NX_CHAR

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

start_time: (required) NX_DATE_TIME ⤆

end_time: (recommended) NX_DATE_TIME ⤆

profiling: (optional) NXcs_profiling

USER: (optional) NXuser ⤆

program1: (required) NXprogram

program_name: (required) NX_CHAR

@version: (required) NX_CHAR

@url: (recommended) NX_CHAR

environment: (optional) NXobject

Programs and libraries representing the computational environment

programID: (required) NXprogram

program: (required) NX_CHAR ⤆

@version: (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 stored (elastic) energy is stored in the form of crystal defects, which in the SCORE model are is considered as mean-field dislocation content.

grid: (required) NXcg_grid ⤆

extent: (required) NX_UINT ⤆

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_NUMBER ⤆

deformation: (required) NXobject

Details how the deformed grains should be modelled.

model: (required) NX_CHAR

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

Which model should be used to generate a starting microstructure.

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 type is cuboidal.

diameter: (required) NX_FLOAT {units=NX_LENGTH}

Average spherical diameter when type is poisson_voronoi.

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

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

Set of Bunge-Euler angles ( \(\varphi_1\), \(\Phi\), \(\varphi_2\) ) to sample orientations of deformed grains randomly from.

ebsd: (optional) NXserialized

The EBSD dataset from which the initial microstructure is ...

The EBSD dataset from which the initial microstructure is instantiated if model is ebsd.

type: (required) NX_CHAR ⤆

path: (required) NX_CHAR ⤆

algorithm: (required) NX_CHAR ⤆

checksum: (required) NX_CHAR ⤆

stepsize: (required) NX_FLOAT (Rank: 1, Dimensions: [2]) {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.

nucleation: (required) NXobject

Phenomenological model according to which recrystallization nuclei ...

Phenomenological model according to which recrystallization nuclei are placed into the domain and assumed growing.

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 | custom | gb

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.

Obligatory value: sample_from_nucleus_euler

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

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

Set of Bunge-Euler angles ( \(\varphi_1\), \(\Phi\), \(\varphi_2\) ) to sample orientations of nuclei randomly from.

material_properties: (required) NXobject

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

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

reference_shear_modulus: (required) NX_FLOAT {units=NX_PRESSURE}

Shear modulus at zero Kelvin.

reference_burgers_magnitude: (required) NX_FLOAT {units=NX_LENGTH}

Magnitude at the Burgers vector at zero Kelvin.

melting_temperature: (required) NX_FLOAT {units=NX_TEMPERATURE}

Melting temperature in degrees Celsius.

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 essentially implementing variations of Turnbull’s model for thermally-activated 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_to_hagb_cut: (required) NX_FLOAT {units=NX_ANGLE}

At which disorientation angle are grain boundary considered as high-angl ...

At which disorientation angle are grain boundary considered as high-angle grain boundaries.

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 particularly mobile boundaries.

special_enthalpy: (required) NX_FLOAT {units=NX_ANY}

Migration activation enthalpy for particularly mobile boundaries.

rollett_holm: (required) NXobject

Parameter of the Rollett-Holm migration model.

m_null: (required) NX_FLOAT {units=NX_ANY}

The assumed mobility :math:`m_0` of the fastest grain boundary in the sy ...

The assumed mobility \(m_0\) of the fastest grain boundary in the system at the assumed temperature. GraGLeS was developed for modelling isothermal annealing.

c_one: (required) NX_FLOAT {units=NX_DIMENSIONLESS}

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

c_two: (required) NX_FLOAT {units=NX_UNITLESS}

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

c_three: (required) NX_FLOAT {units=NX_UNITLESS}

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

stored_energy_recovery: (required) NXobject

Time-dependent reduction of the stored (elastic) energy to account for recovery.

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.

model: (required) NX_CHAR

Which type of drag model. ...

Which type of drag model.

Any of these values: none | zener_smith

zener_smith: (optional) NXobject

Parameter of the Zener-Smith drag model.

pre_factor: (required) NX_FLOAT

Configuration-dependent constant which factorizes the drag pressure.

surface_energy: (required) NX_FLOAT

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.

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.

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

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

time_temperature: (required) NXobject

Desired simulated time-temperature profile

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.

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

Support point of the linearized curve of the temperature.

simulation_control: (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.

max_x: (required) NX_FLOAT {units=NX_DIMENSIONLESS}

Maximum recrystallized volume fraction.

max_time: (required) NX_NUMBER {units=NX_TIME}

Maximum simulated physical time.

max_iteration: (required) NX_UINT {units=NX_UNITLESS}

Maximum number of iteration steps.

numerics: (required) NXobject

Settings relevant for stable numerical integration.

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.

initial_cell_cache: (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 cells in the recrystallization front.

realloc_cell_cache: (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_cell_cache: (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.

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

Heuristic recrystallized volume target values at which ...

Heuristic recrystallized volume target values at which the cache for cells in the recrystallization front will be defragmented on-the-fly.

sampling: (required) NXobject

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

List of recrystallized volume target values at which a ...

List of recrystallized volume target values at which a snapshot of the CA state should be stored.

The code documents summary statistics like recrystallized volume fraction for each iteration. However, snapshots of the microstructure can take much space as SCORE is able to evolve automata with up to \(1600^3\) cells. Snapshot data document the current microstructure which includes the grain assigned to each of these cells plus 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 each cell in the front than just a grain identifier.

solitary_unit: (required) NXobject

apply: (required) NX_BOOLEAN

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

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.

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

List of identifier for those domain which should be rendered. ...

List of identifier for those domain which should be rendered. Identifier start from 0.

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