NXms_score_config

Status:

application definition, extends NXobject

Description:

Application definition to control 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_su: Number of solitary unit domains to export.

Groups cited:

NXcollection, NXcs_profiling, NXentry, NXprocess, NXprogram

Structure:

ENTRY: (required) NXentry

@version: (required) NX_CHAR

Version specifier of this application definition.

definition: (required) NX_CHAR

Official NeXus NXDL schema with which this file was written.

Obligatory value: NXms_score_config

analysis_identifier: (required) NX_CHAR

Ideally, a (globally persistent) unique identifier for referring to this analysis.

analysis_description: (optional) NX_CHAR

Possibility for leaving a free-text description about this analysis.

results_path: (optional) NX_CHAR

Path to the directory where the tool should store NeXus/HDF5 results of this analysis. If not specified results will be stored in the current working directory.

time_stamp: (required) NX_DATE_TIME

ISO 8601 formatted time code with local time zone offset to UTC information included when this configuration file was created.

PROGRAM: (required) NXprogram

program_name: (required) NX_CHAR

@version: (required) NX_CHAR

initial_microstructure: (required) NXprocess

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 (in SCORE) modelled as dislocation content.

type: (required) NX_CHAR

Which model should be used to generate a starting microstructure.

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

cell_size: (required) NX_FLOAT {units=NX_LENGTH}

Edge length of the cubic cells of each CA domain.

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

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.

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

Extend of each deformed grain along the x, y, and z direction when type is cuboidal.

grain_diameter: (required) NX_FLOAT {units=NX_LENGTH}

Average spherical diameter when type is poisson_voronoi.

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

Set of Bunge-Euler angles to sample orientations randomly from.

ebsd: (optional) NXprocess

filename: (required) NX_CHAR

Path and name of the EBSD dataset from which to generate the starting microstructure.

@version: (required) NX_CHAR

SHA256 checksum of the file which contains the EBSD dataset.

stepsize: (required) NX_FLOAT (Rank: 1, Dimensions: [2]) {units=NX_LENGTH}

Size of the EBSD. The EBSD has to be on a regular grid of squares.

nucleation_model: (required) NXprocess

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

spatial_distribution_model: (required) NX_CHAR

According to which model will the nuclei become distributed spatially. CSR means complete spatial randomness, custom is implementation specific, GB places nuclei at grain boundaries.

Any of these values: csr | custom | gb

incubation_time_model: (required) NX_CHAR

According to which model will the nuclei start to grow.

Obligatory value: site_saturation

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

Set of Bunge-Euler angles to sample orientations of nuclei randomly from.

material_properties: (required) NXprocess

Mechanical properties of the material which scale the amount of stored (elastic) energy in the system.

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_model: (required) NXprocess

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

model: (required) NX_CHAR

Which type of fundamental model for the grain boundary mobility: For the Sebald-Gottstein model the following equation is used. For the Rollett-Holm model the following equation is used.

Any of these values: sebald_gottstein | rollett_holm

sebald_gottstein_parameter: (required) NXcollection

lagb_pre_factor: (required) NX_FLOAT {units=NX_ANY}

lagb_enthalpy: (required) NX_FLOAT {units=NX_ANY}

hagb_pre_factor: (required) NX_FLOAT {units=NX_ANY}

hagb_enthalpy: (required) NX_FLOAT {units=NX_ANY}

special_pre_factor: (required) NX_FLOAT {units=NX_ANY}

special_enthalpy: (required) NX_FLOAT {units=NX_ANY}

rollett_holm_parameter: (required) NXcollection

hagb_pre_factor: (required) NX_FLOAT {units=NX_ANY}

hagb_enthalpy: (required) NX_FLOAT {units=NX_ANY}

lagb_to_hagb_cut: (required) NX_FLOAT {units=NX_ANY}

lagb_to_hagb_transition: (required) NX_FLOAT {units=NX_ANY}

lagb_to_hagb_exponent: (required) NX_FLOAT {units=NX_ANY}

stored_energy_recovery_model: (required) NXprocess

Simulated evolution of the dislocation density as the stored (elastic) energy assumed stored in each grain.

model: (required) NX_CHAR

Which type of recovery model.

Obligatory value: none

dispersoid_drag_model: (required) NXprocess

Simulated reduction of the grain boundary 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.

Any of these values: none | zener_smith

zener_smith_parameter: (required) NXcollection

pre_factor: (required) NX_FLOAT

surface_energy_density: (required) NX_FLOAT

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

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: [i]) {units=NX_LENGTH}

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

time_temperature_history: (required) NXprocess

Simulated time temperature profile

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

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

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

Support point of the linearized curve of the temperature.

stop_criteria: (required) NXprocess

Criteria which enable to stop the simulation. 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) NXprocess

Settings relevant for stable numerical integration.

max_delta_x: (required) NX_FLOAT {units=NX_DIMENSIONLESS}

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 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 be is 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 be defragmented on-the-fly.

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

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

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

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

solitary_unit_model: (required) NXprocess

apply: (required) NX_BOOLEAN

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 should be instantiated.

rediscretization: (required) NX_UINT {units=NX_UNITLESS}

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. Identifier start from 0.

performance: (required) NXcs_profiling

current_working_directory: (required) NX_CHAR

Hypertext Anchors

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

NXDL Source:

https://github.com/FAIRmat-Experimental/nexus_definitions/tree/fairmat/contributed_definitions/NXms_score_config.nxdl.xml