3.3.3.122. NXms

Status:

application definition, extends NXobject

Description:

Application definition, spatiotemporal characterization of a microstructure.

Symbols:

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

n_b: Number of boundaries of the bounding box or primitive to domain.

n_p: Number of parameter required for the chosen orientation parameterization.

c: Number of texture components identified.

Groups cited:

NXcg_grid, NXcg_point_set, NXcg_polyhedron_set, NXcg_roi_set, NXcoordinate_system_set, NXdata, NXem_ebsd_conventions, NXentry, NXms_feature_set, NXms_snapshot_set, NXms_snapshot, NXorientation_set, NXprocess, NXprogram, NXsample, NXtransformations, NXuser

Structure:

ENTRY: (required) NXentry

@version: (required) NX_CHAR

An at least as strong as SHA256 hashvalue of the file ...

An at least as strong as SHA256 hashvalue of the file that specifies the application definition.

definition: (required) NX_CHAR ⤆

NeXus NXDL schema to which this file conforms. ...

NeXus NXDL schema to which this file conforms.

Obligatory value: NXms

workflow_identifier: (required) NX_CHAR

Ideally, a (globally) unique persistent identifier ...

Ideally, a (globally) unique persistent identifier for referring to this experiment or computer simulation.

The identifier is usually defined/issued by the facility, laboratory, or the principle investigator. The identifier enables to link experiments to e.g. proposals.

workflow_description: (optional) NX_CHAR

Free-text description about the workflow (experiment/analysis/simulation). ...

Free-text description about the workflow (experiment/analysis/simulation).

Users are strongly advised to detail the sample history in the respective field and fill rather as completely as possible the fields of this application definition rather than write details about the experiment into this free-text description field.

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 characterization started.

end_time: (recommended) NX_DATE_TIME ⤆

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

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

experiment_or_simulation: (required) NX_CHAR

Specify if the (characterization) results/data of this instance of an ...

Specify if the (characterization) results/data of this instance of an application definition are based on the results of a simulation or the results of a post-processing of measured data to describe a microstructure.

The term microstructure is used to describe the spatial arrangement of crystal defects inside a sample/specimen without demanding necessarily that this structure is mainly at the micron length scale. Nanostructure and macrostructure are close synonyms. Material architecture is a narrow synonym.

Given that microstructure simulations nowadays more and more consider the atomic arrangement, this application definition can also be used to describe features at the scale of atoms.

Any of these values: experiment | simulation

PROGRAM: (required) NXprogram

program_name: (required) NX_CHAR

@version: (required) NX_CHAR

USER: (optional) NXuser ⤆

Contact information and eventually details of at least one person ...

Contact information and eventually details of at least one person involved in creating this result. This can be the principle investigator who performed this experiment. Adding multiple users if relevant is recommended.

name: (required) NX_CHAR ⤆

Given (first) name and surname of the user.

affiliation: (recommended) NX_CHAR ⤆

Name of the affiliation of the user at the point in time ...

Name of the affiliation of the user at the point in time when the experiment was performed.

address: (recommended) NX_CHAR ⤆

Postal address of the affiliation.

email: (recommended) NX_CHAR ⤆

Email address of the user at the point in time when the experiment ...

Email address of the user at the point in time when the experiment was performed. Writing the most permanently used email is recommended.

orcid: (recommended) NX_CHAR ⤆

Globally unique identifier of the user as offered by services ...

Globally unique identifier of the user as offered by services like ORCID or ResearcherID. If this field is field the specific service should also be written in orcid_platform

orcid_platform: (recommended) NX_CHAR ⤆

telephone_number: (optional) NX_CHAR ⤆

(Business) (tele)phone number of the user at the point ...

(Business) (tele)phone number of the user at the point in time when the experiment was performed.

role: (recommended) NX_CHAR ⤆

Which role does the user have in the place and at the point ...

Which role does the user have in the place and at the point in time when the experiment was performed? Technician operating the microscope. Student, postdoc, principle investigator, guest are common examples.

social_media_name: (optional) NX_CHAR ⤆

Account name that is associated with the user in social media platforms.

social_media_platform: (optional) NX_CHAR ⤆

specimen: (required) NXsample ⤆

name: (required) NX_CHAR ⤆

Descriptive name or ideally (globally) unique persistent identifier.

DATA: (optional) NXdata ⤆

Hard link to a location in the hierarchy of the NeXus file ...

Hard link to a location in the hierarchy of the NeXus file where the data for default plotting are stored.

COORDINATE_SYSTEM_SET: (required) NXcoordinate_system_set

Container to hold different coordinate systems conventions. ...

Container to hold different coordinate systems conventions. A least a right-handed Cartesian coordinate system with base vectors named x, y, and z has to be specified. Each base vector of the coordinate system should be described with an NXtransformations instance.

TRANSFORMATIONS: (minOccurs=3) NXtransformations ⤆

conventions: (required) NXem_ebsd_conventions

rotation_conventions: (required) NXprocess ⤆

three_dimensional_rotation_handedness: (required) NX_CHAR ⤆

rotation_convention: (required) NX_CHAR ⤆

euler_angle_convention: (required) NX_CHAR ⤆

axis_angle_convention: (required) NX_CHAR ⤆

orientation_parameterization_sign_convention: (required) NX_CHAR ⤆

processing_reference_frame: (required) NXprocess ⤆

reference_frame_type: (required) NX_CHAR ⤆

xaxis_direction: (required) NX_CHAR ⤆

xaxis_alias: (required) NX_CHAR ⤆

yaxis_direction: (required) NX_CHAR ⤆

yaxis_alias: (required) NX_CHAR ⤆

zaxis_direction: (required) NX_CHAR ⤆

zaxis_alias: (required) NX_CHAR ⤆

origin: (required) NX_CHAR ⤆

sample_reference_frame: (required) NXprocess ⤆

reference_frame_type: (required) NX_CHAR ⤆

xaxis_direction: (required) NX_CHAR ⤆

yaxis_direction: (required) NX_CHAR ⤆

zaxis_direction: (required) NX_CHAR ⤆

origin: (required) NX_CHAR ⤆

ROI_SET: (required) NXcg_roi_set

The simulated or characterized material volume element aka domain. ...

The simulated or characterized material volume element aka domain. At least one instance of geometry required either NXcg_grid, NXcg_polyhedron_set, or NXcg_point_set. This geometry group needs to contain details about the boundary conditions.

grid: (optional) NXcg_grid

point_set: (optional) NXcg_point_set

polyhedron_set: (optional) NXcg_polyhedron_set

boundary: (optional) NXcg_polyhedron_set

A boundary to the volume element. ...

A boundary to the volume element. Either an instance of NXcg_hexahedron_set or of NXcg_ellipsoid_set.

number_of_boundaries: (required) NX_POSINT {units=NX_UNITLESS}

How many distinct boundaries are distinguished. Value required equal to n_b.

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

Name of the boundaries. E.g. left, right, front, back, bottom, top,

boundary_conditions: (required) NX_UINT (Rank: 1, Dimensions: [n_b]) {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

snapshot_set: (required) NXms_snapshot_set

Collection of microstructural data observed/simulated.

identifier_offset: (required) NX_UINT {units=NX_UNITLESS}

Integer which specifies the first index to be used for distinguishing ...

Integer which specifies the first index to be used for distinguishing snapshots. Identifiers are defined either implicitly or explicitly. For implicit indexing the identifiers are defined on the interval [identifier_offset, identifier_offset+c-1]. For explicit indexing the identifier array has to be defined.

The identifier_offset field can for example be used to communicate if the identifiers are expected to start from 1 (referred to as Fortran-/Matlab-) or from 0 (referred to as C-, Python-style index notation) respectively.

evolution: (optional) NXprocess

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

Summary quantities which are the result of some post-processing of the snapshot data (averaging, integrating, interpolating). Frequently used descriptors from continuum mechanics and thermodynamics can be used here. A few examples are given. Each descriptor is currently modelled as an instance of an NXprocess because it is relevant to understand how the descriptors are computed.

temperature: (optional) NXprocess

pressure: (optional) NXprocess

stress: (optional) NXprocess

strain: (optional) NXprocess

deformation_gradient: (optional) NXprocess

magnetic_field: (optional) NXprocess

electric_field: (optional) NXprocess

MS_SNAPSHOT: (required) NXms_snapshot ⤆

time: (required) NX_NUMBER {units=NX_TIME} ⤆

Measured or simulated physical time stamp for this snapshot. ...

Measured or simulated physical time stamp for this snapshot. Not to be confused with wall-clock timing or profiling data.

iteration: (required) NX_UINT {units=NX_UNITLESS}

Iteration or increment counter.

grid: (optional) NXcg_grid

polyhedron_set: (optional) NXcg_polyhedron_set

point_set: (optional) NXcg_point_set

MS_FEATURE_SET: (optional) NXms_feature_set

Conceptually distinguished object/feature in the ROI/ ...

Conceptually distinguished object/feature in the ROI/ system with some relevance. Instances of NXms_feature_set can be nested to build a hierarchy of logically-related objects.

A typical example for MD simulations is to have one ms_feature_set for the atoms which is the parent to another ms_feature_set for monomers/molecules/proteins which is then the parent to another ms_feature_set for the secondary, another feature_set for the tertiary, and the parent for another feature_set for the quaternary structure.

Another typical example from materials engineering is to have one ms_feature_set for crystals (grains/phases) which serves as the parent to another ms_feature_set for interfaces between these crystals which then is the parent for another ms_feature_set to describe the triple junctions which is then the parent for the quadruple/higher-order junctions between which connect the triple lines.

Another example from discrete dislocation dynamics could be to have one ms_feature_set for the dislocations (maybe separate sets for each dislocation type or family) which are then parents to other ms_feature_set which describe junctions between dislocations or features along the dislocation line network.

odf: (optional) NXprocess

Details about the orientation distribution function ...

Details about the orientation distribution function within the entire domain.

computation_method: (required) NX_CHAR

With which method was the ODF approximated?

texture_index: (optional) NX_NUMBER {units=NX_ANY}

TO BE DEFINED

texture_strength: (optional) NX_NUMBER {units=NX_ANY}

TO BE DEFINED

volume_statistics: (optional) NXorientation_set

Collection of texture components commonly referred to.

parameterization: (required) NX_CHAR ⤆

Any of these values: bunge-euler (ZXZ) | quaternion

orientation: (required) NX_NUMBER (Rank: 2, Dimensions: [c, n_p]) {units=NX_ANY} ⤆

Parameterized orientations.

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

Name of each texture component, e.g. Cube, Dillamore, Y.

integration_radius: (required) NX_NUMBER (Rank: 1, Dimensions: [c]) {units=NX_ANGLE}

The portion of orientation space integrated over ...

The portion of orientation space integrated over to compute the volume fraction.

volume_fraction: (required) NX_NUMBER (Rank: 1, Dimensions: [c]) {units=NX_DIMENSIONLESS}

The volume fraction of each texture component.

TRANSFORMATIONS: (required) NXtransformations ⤆

Reference to or definition of a coordinate system with ...

Reference to or definition of a coordinate system with which the definitions are interpretable.

modf: (optional) NXprocess

Details about the disorientation distribution function ...

Details about the disorientation distribution function within the entire domain.

gbcd: (optional) NXprocess

Details about the grain boundary character distribution ...

Details about the grain boundary character distribution within the entire domain.

temperature: (optional) NXprocess

pressure: (optional) NXprocess

stress: (optional) NXprocess

strain: (optional) NXprocess

deformation_gradient: (optional) NXprocess

magnetic_field: (optional) NXprocess

electric_field: (optional) NXprocess

recrystallization_kinetics: (optional) NXprocess

grain_size_distribution: (optional) NXprocess

recrystallization_front: (optional) NXprocess

Hypertext Anchors

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

NXDL Source:

https://github.com/nexusformat/definitions/blob/main/contributed_definitions/NXms.nxdl.xml