Towards a Metadata Scheme for the Description of Materials –...
Transcript of Towards a Metadata Scheme for the Description of Materials –...
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Towards a Metadata Scheme for the Description of Materials
– the Description of Microstructures – Georg J. Schmitz, Access e.V., Aachen, Germany Coordinator of ICMEg CSA
The talk touches also: requirements on metadata and interoperability from a continuum software owner perspective
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Information flow between materials models
boundary conditions T(ti), ci(ti),…
temperature T , concentrations ci, phase fractions Фi
local equilibrium fractions interfacial properties (T,ci) per phase properties(T,ci)
crystallography kinetic properties
Material Structure (ti)
effective properties functionality (ti)
e/a/m/c models
c models (mesoscale) Material Structure (ti+1)
c models (ti) c models (ti+1)
Perfomance tools (process(t);functionality(t))
per phase properties
effective properties h-tools
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
HDF5-type-file
getting the initial conditions
vtk-type-file
restart-file preceeding simulation
digital experimental data e.g. CT scans, SEM/EDX,LOM,
EBSD stacks
synthetic microstructures e.g. voronoi tesselation
designed structures, assumptions
microstructure database
experimental data e.g. images
ASCII text + pgm2txt
or .dri
e.g.
SD
System Description • outer geometry of the system • material composition • initial state, (time lapse)* • boundary conditions/process condition *not addressed yet
This presentation only discusses metadata keywords to describe a
static microstructure Adding keywords for any dynamics will happen in future steps/activities
Das Bild kann zurzeit nicht angezeigt werden.
Page 4 © RWTH Aachen University
Huge variety of existing codes
only common denominator: MATERIAL
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
What is a material ?
Any material is „a number of atoms
arranged in a volume“
The number of atoms may be large and they typically will belong to several chemical elements
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
What is a material in terms of keywords?
Any material is „a NumberAtoms
arranged in a Volume“
The NumberAtoms may be large (NumberMoles) and they typically will belong to a NumberChemicalElements
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
What is a material ?
Volume
• must be large enough to host the number of atoms • should be large enough to be representative for the „material“
Atoms are described by electronic and atomistic models
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Position/Volume/Orientation of RVE Keyword Example ReferenceFrame (component frame CF)
RVEID Identifier
Position = (x0 y0 z0) (in ComponentFrame)
Centroid = (x1 y1 z1) (in RVE Frame)
Origin Position-Centroid
Orientation Orientation e.g Euler Angles or Quaternions (w.r.t CF)
Volume NumberCellsX*CellSizeX NumberCellsY*CellSizeY* NumberCellsZ*CellSizeZ
or lenghtX*lenghtY*lenghtZ
Surface separate slides…
Note: RVE may have arbitrary shape Discretisation needs NOT to be voxel type
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Generic microstructure: Atoms in an RVE
Some further keywords: NumberConstituents, NumberIsotopes, NumberAtoms
ConstituentID, ConstituentName(ConstituentID), IsotopeID, IsotopeName(IsotopeID)
Keyword Example
NumberChemicalElements 2 (Al and Cu)
ChemicalElementID „CEID“ =1 (for Al) (=2 (for Cu))
ChemicalElementName(CEID) = Al, CU
NumberMoles(CEID) = see „composition“
NumberMoles all Atoms
Mol(CEID)_Fraction
(NumberMoles(CEID) /NumberMoles)
Composition Vector of all Mol_Fractions for all CEID
Note: „Properties“ are introduced via CEName e.g. MolecularMass Al = 27g/mol
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Generic microstructure: Phases in an RVE
Keyword Example
PhaseType Multiphase solid liquid
NumberPhases in the RVE = 3
PhaseID = 3 , 1 and 2
PhaseName(PhaseID) = Liquid = α- Al = Al2Cu
Volume(PhaseID)_Fraction Volume(PhaseID) /Volume(RVE)
Note: Equilibrium volume fractions of phases can be calculated for given composition and conditions, but NO information about spatial distribution of the phases in the RVE
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Generic microstructure: Ensembles/Phases I
Keyword Example
PhaseID 1
PhaseName α- Al
Volume Volume of this phase
Centroid Centroid of this phase
Orientation …
NumberChemicalElements 2 (Al and Cu)
ChemicalElementID „CEID“ =1 (for Al) (=2 (for Cu))
ChemicalElementName(CEID) = Al, CU
NumberMoles(CEID) = see „composition“
NumberMoles all Atoms in PhaseID
Mol(CEID)_Fraction
(NumberMoles(CEID) /NumberMoles)
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Generic microstructure: Ensembles/Phases II
Keyword Example
CrystalStructure solid-solution FCC
CrystalSymmetry cubic
Crystalline_Fraction 1
LatticeConstants e.g. numbers, xyz or CIF file information
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
An RVE from the engineering perspective
homogeneous and isotropic piece of material „effective“ (i.e. homogenized/averaged) properties Different RVEs at different positions in component „Properties“ typically taken from tables/databases Microstructure determines properties: statistical
information about microstructure features thus is highly desirable and sometimes available e.g.
– Average grain size (Hall-Petch relation) – Texture (anisotropy) – Secondary dendirte arm spacing (permeability, strength,..) – Phase fractions (precipitation hardening) – Phase composition…(solution hardening) – Dislocation densities..(work hardening)
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Keywords for spatially resolved information
How to describe
„arranged“
?????
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
What is a material ?
Atoms may „self arrange“ (see also e/a/m models) and form
objects/features and ensembles of objects/features e.g. – molecules, particles, precipitates, crystals/grains – different phases/crystal structures – defect structures
….and eventually – multiphase, polycrystalline materials
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
A technical Ni-base Superalloy component
"A scale-bridging journey into the microcosmos of a Ni-base superalloy"
by Ruhr University Bochum
Full Video on YouTube:
https://www.youtube.com/watch?v=wYHch5QIWTQ
RVE
Feature Ensemble
of Features Field
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Contineous Fields (x,y,z,t0): structuring space
Note: RVE may have arbitrary shape , Cells may have arbitrary shape and may be defined by vortices, edges and faces
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Continous Fields (x,y,z,t0)
Keyword Example
CellID defines position of Cell
Mol_Fraction(CEID) e.g. at% Al
Composition
Orientation ….
Strain ….
Defect_Density(type) ….
FlowVelocity …..
FeatureID next slide
Further: Fields corresponding to any other keyword in case spatial variations are relevant
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Describing features by fields
1D space
x [mm]
Finite Volume dx
FeatureID
0 x0
: feature indicator function ( ….a FIELD) = 0 if feature is absent = FeatureID if feature is present
x-r x+r
Example Feature = grain with Volume (r) and Centroid at x0
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Generic microstructure: Features in RVE
NumberFeatures in RVE : 4 FeatureIDs = 1-4
NumberFeatures belonging to Phase 1 = 2 FeatureIDs = 1 & 2
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Position/Volume/Orientation of Features
Keyword Example FeatureID Identifier
PhaseID to which phase the feature belongs
Centroid Centroid of feature
Orientation Orientation e.g Euler Angles or Quaternions (w.r.t RVE Frame)
Volume Volume of feature/grain
Composition Average composition in feature
Surface See separate slides
Note: Feature may have arbitrary shape which is described by FeatureId Field
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Further Features/Fields: Defects
NumberDefectTypes (e.g. point defects, line defects, planar defects, 3D defects, dislocations, porosity,…) NumberDefects(Type) Defect(Type)_Density = NumberDefects(Type)/Volume(RVE) (alt.: Volume(Ensemble, Feature, Field) DefectVolume_Distribution
These keywords apply to RVE (shown here), Ensemble, Feature, or Field
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Interfaces
The whole is more than the
sum of its parts
…..when considering interfaces as a part of the story….
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Dream3D
Source: Dream3D manual
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Feature1 „below“
Interfaces/Surfaces/Boundaries: SurfaceElement
SurfaceElement/Face: FaceID FaceLabel (FaceID,Feature1,Feature2) Area Orientation (of face normal) Centroid Curvature
Feature2 „above“
FaceID
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
FaceFeature
FaceFeatureLabel (FeatureID1,FeatureID2) Ensemble of Faces shared between two Features e.g 3 and Feature1
Area (FaceFeatureLabel) InterfaceArea consisting of all faces shared between FeatureID1 and FeatureID2
Centroid
Orientation Curvature
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
FaceFeatureEnsembles
FaceFeatureEnsemble: e.g:
Surface(FeatureID)
SurfaceRVE InterfacesRVE PhaseBoundary(PhaseID1,PhaseID2)
GrainBoundary(PhaseID1,PhaseID1)
Face
Feature Label (4,3)
Face Feature Label (1,3) Feature 3
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Canonical set of keywords?
• Is there a hierarchical and canonical base of keywords being sufficient to describe any type of material/microstructure?
• Can all further required keywords be derived by suitable schemes?
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Canonical keywords (Volumetric)
RVE Phase Feature Field at Cell NumberElements NumberElements NumberElements NumberElements NumberAtoms NumberAtoms NumberAtoms NumberAtoms NumberPhases
PhaseID PhaseID NumberFeatures NumberFeatures
FeatureID FeatureID NumberDefects NumberDefects NumberDefects NumberDefects Composition Composition Composition Composition Volume Volume Volume Volume Centroid Centroid Centroid Centroid Orientation Orientation Orientation Orientation Crystallinity Crystallinity Crystallinity Crystallinity
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Summary: Canonical keywords (2Dimensional)
Surface Interfaces/ surfaces
FaceFeature Face
Centroid Centroid Centroid Centroid Area Area Area Area Composition Composition Composition Composition
Curvature Curvature Curvature Curvature Orientation Orientation Orientation Orientation
Area/Volume Area/Volume Area/Volume Area/Volume
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Scheme to derive further keywords
Derivation Scheme
Keyword appendix
New keyword _example
time derivative _dot Centroid_dot smallest/largest value _min/ _max Composition_min
Calculate gradient (s) _grad Composition_grad Calculate fractions _fraction Volume_fraction normalizing by volume _density NumberMoles_density,
Mass_density Distributions _distribution
_distribution_mean _distribution_sigma
Volume_distribution Mean value of distribution Standard deviation of distribution
Differences _diff Centroid_diff
Products _product_ Mass_times_Centroid_dot Averaging (time/space) _mean (time)
_average (space) Centroid_mean Volume_average
other types of „operators“ (to be refined..)
_integral , _sum _ratio , _fit, _total
Entire equations….
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Microstructure description: What‘s next?
SD Microstructure at (t0)
Keywords for time
dependantBC
MR for thermodynamic
and kinetic properties of pure phases
and interfaces
Microstructure (t0 +∆t)
possibility to describe „evolution“ of materials functionality, performance
post-processing/
anaylsis/ visualisation
SD (t0 +∆t) input for
subsequent simulation
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
200x200x200 Cells 50 µm x 50 µm x 50 µm
Al – 1.564 at% Cu
green = Al2Cu violet = α-Al
Coarsening of Al-Cu eutectic
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Microstructure description: What‘s next?
Microstructure (t0)
Keywords for „effective“ material
properties „post processing“
Keywords for properties of
phases „Materials Relations“
possibility to predict materials properties: „functionality, performance
A. Hashibon. Joint ICMEg EU-MMC EMMC Workshop, 24th November 2015, Covent Garden, Brussels
The European Materials Modeling Council EMMC
SimPhoNy SD: Example for ContinuumModels SD
• name, • description, • uuid • dataContainer
Internal Regions (walls, moving parts) • name • uuid • description • options? • type (CUBA)
Boundaries
DS:ABC: 2DMesh name, description,
CUBAtype
Face UUID,
DataContainer
FaceFeature UUID,
DataContainer
Surface/Boundary UUID
DataContainer
…
DS: ABCMesh name, description,
CUBAtype
Cell UUID,
DataContainer
Feature UUID,
DataContainer
…
Phase properties
• Name • Description • UUID • kind:CUBA • parameters: Shared
material properties
Geometry/Arrangement
RVE UUID
DataContainer
Phase UUID
DataContainer
interface UUID
DataContainer
Atom properties
RVE properties
Interatomic properties
interface properties
…….
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Metadata for properties to complement
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
An HDF5 file generated based on keywords for mechanical properties from Abaqus-Python, showing Material Elasticity, Plasticity and Expansion, tables.
Elasticity table Expansion table Plasticity table
first keywords for properties
39
Work performed by Anshuman Singh UPC BarcelonaTech
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Summary: metadata description of a microstructur
The proposed metadata keyword structure describes – a volume – distinct features in the volume – continous fields – interfaces – surfaces/boundaries
The proposed metadata keyword structure accounts for – the hierarchical structure of materials – descritpions of phase-transitions – future amendments
The proposed metadata keyword structure allows to assign – attributes to an ensemble of objects („phases“) – attributes to features – attributes to interfaces – conditions on boundaries
The proposed metadata keyword structure is independent of models and numerics – in view of interoperabilty with experimental data – in view of possibly available analytic solutions
The proposed metadata keyword structure may even be applicable to e/a/m - models – to be verified….
G.J.Schmitz , 2nd International Workshop on Software Solutions for ICME, Barcelona, Spain April 2016
The European Materials Modeling Council EMMC
Publication has been submitted by as invited regular article to a special issue on "Materials Genome and Informatics“ of
„Science and Technology of Advanced Materials”
Towards a Metadata Keyword Scheme for the Description of Materials
-Keywords for the Description of Microstructures- G.J.Schmitz, B.Böttger, M.Apel, J.Eiken, G.Laschet, R.Altenfeld, R.Berger, G.Boussinot, A.Viardin
Article is scheduled to appear in spring 2016 on-line as open access HDF5 file comprising the defined keywords will be provided as
template along with publication Keyword list repreents a first version and will be/has to be regularly
amended/revised according to future findings/discussions e.g. within the present meeting
Next steps II