3.1.1. Material configuration file


Purpose

In the most general case a material point in the simulated geometry contains a number of grains with various crystallographic orientations of possibly different phases and constitutive behaviors. A compositional approach is used to capture this complexity in a flexible manner. The building blocks for the composition of a microstructure are orientation distributions (termed texture) and constitutive behaviors per each phase. The continuum mechanical material point then is composed from a particular number of grains reflecting this microstructure and an associated homogenization method.

The material configuration file must be placed as material.config or SolverJobName.materialConfig (takes precedence over material.config) in the working directory. An example file is provided under DAMASK/config/material.config.


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Syntax

All physical quantities in material.config are specified using base SI units with the exception of angles which are specified in degree.

The material.config file is
  • plain text
  • interpreted line by line
  • case-insensitive
  • ignoring blank lines
  • indicating a comment by a leading hash (» # «)
  • including files linked by » {path/to/include/here} «

Parts

The material configuration file contains the five parts of
  • homogenization
  • microstructure
  • crystallite
  • phase
  • texture
Each of those parts contains a library of components necessary to describe the simulated situation. Parts are introduced by
 <PartName> 

Sections

Each part holds sections that start with
 [SectionName] 
Names of sections are recommended to be descriptive and unique per part. However, sections are internally only referenced by their order, i.e. first, second, third, etc.

Key/value(s)

Each line in a section defines a pair of key and value(s) separated by whitespace characters (tab, space)
exclusiveKey     value   [optional further values]
(multipleKey1)   valueA
(multipleKey1)   valueB
(multipleKey2)   value
An exclusiveKey can hold only one item, thus the last definition of possibly multiple ones takes precedence. A multipleKey stores an ordered list of items, therefore each line containing such a key adds an item to the end of its list. Round brackets are used to tag multipleKeys.

Flags

A line can contain a (single) Boolean flag which is tagged by forward slashes
/boolFlag/

General example

<aPart> 

[theFirstSection]
/echo/                    # boolean flag---will put this section's content into log file
aKey someValue            # assigns "someValue" to "aKey"
(multiItem) 1.23
(multiItem) 3.21          # "multiItem" now contains the list of (1.23, 3.21)

[theNextSection]

aKey someOtherValue
anotherKey  1 33 21       # "anotherKey" expects 4 arguments---they are set to "1", "33",  "21", and (automatically) "0"


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Homogenization

Boolean flags

flag comment
/echo/ copy whole section to output log

Keys

key comment
mech type of homogenization used for mechanical fields at material point
field_damage type of field solver used (available option: local)
field_thermal type of field solver used (available option: local)

Any further keys are dependent on the actual homogenization type. See documentation on homogenization schemes for a list of available keys.

Example

<homogenization>

[SX]
mech	        isostrain
nconstituents	1
#field_damage   local   (uncomment if damage physics is activated)
#field_thermal   local   (uncomment if thermal physics is activated)

[inParallel]
mech	        isostrain
nconstituents	3
mapping	        sum		# or 'parallel'
#field_damage   local   (uncomment if damage physics is activated)
#field_thermal   local   (uncomment if thermal physics is activated)

[Grain_Cluster]
mech			RGC
nconstituents		8
clustersize		2	2	2        # product of these numbers must be equal to Ngrains(!)
clusterorientation	0.0	0.0	0.0      # orientation of cluster in terms of zxz Euler-angles in degree (random if not present)
# clusterorientation	0.0	26.57	0.0      # [012]
# clusterorientation	0.0	45.00	0.0      # [011]
# clusterorientation	0.0	26.57	24.10    # [112]
# clusterorientation	0.0	45.00	19.47    # [122]
# clusterorientation	0.0	45.00	35.26    # [111]
grainsize		4.0e-6	4.0e-6	2.0e-6   # in [m]
overproportionality	2.0e+0                   # typical range between 0.001 to 1000
scalingparameter	1.0e+1                   # typical range between 0.001 to 1000
(output)		constitutivework
(output)		magnitudemismatch
(output)		penaltyenergy
(output)		volumediscrepancy
(output)		averagerelaxrate
(output)		maximumrelaxrate

[Taylor2]
mech	        isostrain
nconstituents	2


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Microstructure

Boolean flags

flag comment
/echo/ copy whole section to output log
/elementhomogeneous/ report identical material point responses within finite element (i.e., copy result of first IP to all)

Keys

key subkey comment
crystallite   section in <crystallite> part to use for output of crystallite quantities that are independent of the constitutive law selected
(constituent) phase section in <phase> part for this microstructure constituent
texture section in <texture> part for this microstructure constituent
fraction fraction that this microstructure constituent takes up (needs to sum to 1.0)

Example

<microstructure>

[Aluminum_Poly]
/elementhomogeneous/		# set IP response identical per element (copy result of one IP to all)
crystallite 3			# use output defined in section 3 of <crystallite>
(constituent)	phase 3	texture 3	fraction 1.0	# monophase microstructure

[Aluminum_cubeSX]
crystallite 2
(constituent)	phase 3	texture 2	fraction 1.0

[Aluminum_j2]
crystallite 2
(constituent)	phase 1	texture 1	fraction 1.0

[DP_Steel]
crystallite 1
(constituent)	phase 1	texture 1	fraction 0.82	# major phase
(constituent)	phase 2	texture 1	fraction 0.18	# minor phase (having same texture)


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Crystallite

Boolean flags

flag comment
/echo/ copy whole section to output log

Keys

key subkey comment
(output) phase phase section ID
orientation lattice orientation as quaternion
grainrotation deviation from initial orientation as axis (component 1-3) and angle in degree (component 4)
f deformation gradient tensor
fe elastic deformation gradient tensor
fp plastic deformation gradient tensor
p
firstpiola
1stpiola
first Piola–Kichhoff stress tensor
s
tstar
secondpiola
2ndpiola
second Piola–Kichhoff stress tensor
lp plastic velocity gradient tensor

Example:
<crystallite>

[none]

[aLittleSomething]
(output) f
(output) p

[all]
(output) orientation	# quaternion
(output) grainrotation	# deviation from initial orientation as axis (1-3) and angle in degree (4)
(output) f		# deformation gradient tensor; synonyms: "defgrad"
(output) fe		# elastic deformation gradient tensor
(output) fp		# plastic deformation gradient tensor
(output) p		# first Piola-Kichhoff stress tensor; synonyms: "firstpiola", "1stpiola"
(output) s		# second Piola-Kichhoff stress tensor; synonyms: "tstar", "secondpiola", "2ndpiola"
(output) lp		# plastic velocity gradient tensor


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Phase

Boolean flags

flag comment
/echo/ copy whole section to output log

Keys

key comment
elasticity label of elastic constitutive law
plasticity label of plastic constitutive law
damage label of damage constitutive law
thermal label of thermal constitutive law
Any further keys are dependent on the selected constitutive laws. See documentation on elasticity and plasticity constitutive laws for a list of available keys.

Example

<phase>

[Aluminum_J2isotropic_with_damage_and_thermal _physics]

lattice_structure	isotropic
elasticity	hooke
plasticity	j2
damage      isobrittle (available options: isobrittle, isoductile, none(default))
thermal     adiabatic  (available options: adiabatic, isothermal(default))

#elasticity related parameters and output
c11		110.9e9
c12		58.34e9

#plasticity related parameters and output
(output) flowstress
(output) strainrate

taylorfactor	  3
tau0		        31e6
gdot0		        0.001
n		            20
h0		          75e6
tausat		      63e6
w0		          2.25
atol_resistance	1

#damage physics related parameters and output
(output)                local_damage

damage_diffusion11      1.0 #
damage_mobility         0.001

#isobrittle parameters
criticalStrainEnergy    10000.0

##isoductile paramaters
#criticalplasticstrain  0.1

atol_damage             0.001

#thermal physics related parameters and output
(output)                temperature

thermal_expansion11     0.0000231
thermal_conductivity11  237.0

specific_heat           910.0
mass_density            2700.0
reference_temperature   300.0

atol_adiabatic          1.0


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Texture

Boolean flags

flag comment
/echo/ copy whole section to output log

Keys

key subkey commentSorted ascending
Phi $\phi$-Euler angle of component center in degree
phi1 $\varphi_1$-Euler angle of component center in degree
phi2 $\varphi_2$-Euler angle of component center in degree
scatter angular scatter of component in degree
axes permutation of
±x ±y ±z
coordinate system that was used in texture measurement expressed in sample coordinates, e.g:
+x +y +z right coordinate systems match (default, equivalent to no axes keyword)
+y -x +z right 90° rotation about z-axis (figure)
-x +y +z right reflection at yz-plane (figure)
(gauss)   gauss component for spherical harmonical approximation of texture [2]
fraction volume fraction of this texture component

Example

<texture>

[001]
(gauss)	phi1 0.000	Phi 0.0		phi2 0.0	scatter 0.0	fraction 1.0

[101]
(gauss)	phi1 0.0	Phi 45.0	phi2 90.000	scatter 0.0	fraction 1.0

[111]
(gauss)	phi1 0.0	Phi 54.7356	phi2 45.000	scatter 0.0	fraction 1.0

[123]
(gauss)	phi1 209.805	Phi 29.206	phi2 63.435	scatter 2.0	fraction 1.0


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Examples

The sample files provided with DAMASK for various materials are given here


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Homogenization

Isostrain

Taylor2
### $Id: Homogenization_Isostrain_Taylor2.config 2754 2013-11-27 17:49:34Z MPIE\m.diehl $ ###
[Taylor2]
mech	        isostrain
nconstituents	2
Parallel3
### $Id: Homogenization_Isostrain_Parallel3.config 2754 2013-11-27 17:49:34Z MPIE\m.diehl $ ###
[Parallel3]
mech	        isostrain
nconstituents	3
mapping	        sum		# or 'parallel'
SX
### $Id: Homogenization_Isostrain_SX.config 2754 2013-11-27 17:49:34Z MPIE\m.diehl $ ###
[SX]
mech	        isostrain
nconstituents	1

RGC

8Grains
### $Id: Homogenization_RGC_8Grains.config 2754 2013-11-27 17:49:34Z MPIE\m.diehl $ ###
[8Grains]
mech			RGC
nconstituents		8
clustersize		2	2	2        # product of these numbers must be equal to nconstituents(!)
clusterorientation	0.0	0.0	0.0      # orientation of cluster in terms of zxz Euler-angles in degree (random if not present)
# clusterorientation	0.0	26.57	0.0      # [012]
# clusterorientation	0.0	45.00	0.0      # [011]
# clusterorientation	0.0	26.57	24.10    # [112]
# clusterorientation	0.0	45.00	19.47    # [122]
# clusterorientation	0.0	45.00	35.26    # [111]
grainsize		4.0e-6	4.0e-6	2.0e-6   # in [m]
overproportionality	2.0e+0                   # typical range between 0.001 to 1000
scalingparameter	1.0e+1                   # typical range between 0.001 to 1000
(output)		constitutivework
(output)		magnitudemismatch
(output)		penaltyenergy
(output)		volumediscrepancy
(output)		averagerelaxrate
(output)		maximumrelaxrate

None

Dummy
### $Id: Homogenization_None_Dummy.config 3219 2014-06-18 14:36:29Z MPIE\m.diehl $ ###
[directSX]
mech	none

Crystallite

None

### $Id: Crystallite_None.config 2754 2013-11-27 17:49:34Z MPIE\m.diehl $ ###

[none]

All

### $Id: Crystallite_All.config 2963 2014-02-10 15:48:00Z MPIE\f.roters $ ###

[all]

(output) phase

(output) texture

(output) volume

(output) orientation    # quaternion

(output) eulerangles    # orientation as Bunge triple in degree

(output) grainrotation  # deviation from initial orientation as axis (1-3) and angle in degree (4) in crystal reference coordinates

(output) grainrotationx # deviation from initial orientation as angle in degrees around sample reference x axis

(output) grainrotationy # deviation from initial orientation as angle in degrees around sample reference y axis

(output) grainrotationz # deviation from initial orientation as angle in degrees around sample reference z axis

(output) f              # deformation gradient tensor; synonyms: "defgrad"

(output) fe             # elastic deformation gradient tensor

(output) fp             # plastic deformation gradient tensor

(output) e              # total strain as Green-Lagrange tensor 

(output) ee             # elastic strain as Green-Lagrange tensor 

(output) p              # first Piola-Kichhoff stress tensor; synonyms: "firstpiola", "1stpiola"

(output) s              # second Piola-Kichhoff stress tensor; synonyms: "tstar", "secondpiola", "2ndpiola"

(output) lp             # plastic velocity gradient tensor

(output) elasmatrix     # elastic stiffness matrix

(output) ipcoords       # current ip coordinates

aLittleSomething

### $Id: Crystallite_aLittleSomething.config 2754 2013-11-27 17:49:34Z MPIE\m.diehl $ ###

[aLittleSomething]

(output) f

(output) p

Texture

Rolling

### $Id: Texture_Rolling.config 2754 2013-11-27 17:49:34Z MPIE\m.diehl $ ###

[Rolling]

hybridIA	DP_EBSD.linearODF

symmetry    orthotropic # or monoclinic

axes    x +z -y                     # model coordinate x-, y-, z-axes correspond to which axes during texture measurement? 

FiberExample

### $Id: Texture_FiberExample.config 2754 2013-11-27 17:49:34Z MPIE\m.diehl $ ###

[FiberExample]

axes    x y -z                     # model coordinate x-, y-, z-axes correspond to which axes during texture measurement? this was a left handed coordinate system! 

#   fiber axis in spherical coordinates: alpha crystal system, beta sample system

(fiber)     alpha1 123 alpha2 123 beta1 12 beta2 45 scatter 15 fraction 0.333  

RandomSingleCrystals

### $Id: Texture_RandomSingleCrystals.config 2754 2013-11-27 17:49:34Z MPIE\m.diehl $ ###

[RandomSingleCrystals]

(random) scatter 0.000 fraction 1.000

Gauss_111

### $Id: Texture_Gauss_111.config 2754 2013-11-27 17:49:34Z MPIE\m.diehl $ ###

[111]

(gauss)		phi1	0.000	Phi	54.7356	phi2	45.000	scatter	0.000	fraction	1.000

Gauss_001

### $Id: Texture_Gauss_001.config 2754 2013-11-27 17:49:34Z MPIE\m.diehl $ ###

[001]

(gauss)		phi1	0.000	Phi	0.000	phi2	0.000	scatter	0.000	fraction	1.000

Gauss_123

### $Id: Texture_Gauss_123.config 2754 2013-11-27 17:49:34Z MPIE\m.diehl $ ###

[123]

(gauss)		phi1	209.805	Phi	29.206	phi2	63.435	scatter	0.000	fraction	1.000

Gauss_101

### $Id: Texture_Gauss_101.config 2754 2013-11-27 17:49:34Z MPIE\m.diehl $ ###

[101]

(gauss)		phi1	0.000	Phi	45.000	phi2	90.000	scatter	0.000	fraction	1.000

Microstructure

DP_Steel

### $Id: Microstructure_DP_Steel.config 2754 2013-11-27 17:49:34Z MPIE\m.diehl $ ###

[DP_Steel]

/elementhomogeneous/

crystallite 1

(constituent)	phase	1	texture	1 fraction	0.82

(constituent)	phase	2	texture	2	fraction	0.18 

ElementHomogeneous

### $Id: Microstructure_ElementHomogeneous.config 2754 2013-11-27 17:49:34Z MPIE\m.diehl $ ###

[ElementHomogeneous]

/elementhomogeneous/       # put this flag to set ips identical in one element (something like reduced integration)

crystallite	1

(constituent)	phase 1	texture	1	fraction	1.0

Phase

None

J2

Aluminum_Isotropic
### $Id: Phase_J2_Aluminum_Isotropic.config 2754 2013-11-27 17:49:34Z MPIE\m.diehl $ ###
[Aluminum_Isotropic]
# Kuo, J. C., Mikrostrukturmechanik von Bikristallen mit Kippkorngrenzen. Shaker-Verlag 2004. http://edoc.mpg.de/204079

elasticity 	hooke
plasticity	j2

(output) flowstress
(output) strainrate

lattice_structure isotropic

c11		110.9e9
c12		58.34e9
taylorfactor	3
tau0		31e6
gdot0		0.001
n		20
h0		75e6
tausat		63e6
w0		2.25
atol_resistance	1

Phenopowerlaw

Magnesium
#-------------------#

#-------------------#
/echo/
[Mg]
plasticity            phenopowerlaw
elasticity            hooke

(output)                resistance_slip
(output)                shearrate_slip
(output)                resolvedstress_slip
(output)                totalshear
(output)                resistance_twin
(output)                shearrate_twin
(output)                resolvedstress_twin
(output)                totalvolfrac

lattice_structure       hex
covera_ratio            1.62350                          # from Tromans 2011, Elastic Anisotropy of HCP Metal Crystals and Polycrystals
c11                     59.3e9                           #  - " -
c33                     61.5e9                           #  - " -
c44                     16.4e9                           #  - " -
c12                     25.7e9                           #  - " -
c13                     21.4e9                           #  - " -

#                      basal  prism  prism pyr(a) pyr(c+a) pyr(c+a)
Nslip                  3      3      0      6        0      6      # from Agnew et al 2006, Validating a polycrystal model for the elastoplastic response of mg alloy AZ32 using in situ neutron diffraction
#                      T1 C1 T2 C2         
Ntwin                  6  0  0  6                                  #  - " - 
#                      basal  prism  prism pyr(a) pyr(c+a) pyr(c+a)
tau0_slip               10.0e6  55.0e6  0   60.0e6  0.0   60.0e6     #  - " - table 1, pyr(a) set to pyr(c+a)
tausat_slip             40.0e6 135.0e6  0  150.0e6  0.0  150.0e6     #  - " - table 1, pyr(a) set to pyr(c+a)
#                      T1    C1   T2   C2 
tau0_twin              40e6  0.0  0.0  60.0e6                        #  - " - table 1, compressive twin guessed by Steffi, tensile twin modified to match experimental results

h0_twintwin           50.0e6                                         #  - " - table 1, same range as theta_0
h0_slipslip          500.0e6                                         #  - " - table 1, same range as theta_0
h0_twinslip          150.0e6                                         # guessing

interaction_slipslip    1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1    1 1 1 1 1 1 1 1 1 1    1 1 1 1 1 1 1 1 1 1   1 1  # just guessing
interaction_twintwin    1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1                                                      #  - " - 
interaction_sliptwin    1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1    1 1 1 1                                           #  - " - 
interaction_twinslip    1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1    1 1 1 1                                           #  - " - 



####################################################
# open for discussion
####################################################
atol_resistance         1
atol_shear              0
atol_twinfrac           0

n_twin                  20
n_slip                  20

gdot0_twin              0.001
gdot0_slip              0.001

twin_b                  0
twin_c                  0
twin_d                  20
twin_e                  20

a_slip                  2.25
s_pr                    10.0                  # push-up factor for slip saturation due to twinning
Aluminum
### $Id: Phase_Phenopowerlaw_Aluminum.config 3063 2014-04-02 10:59:14Z MPIE\m.diehl $ ###
[Aluminum]
elasticity              hooke
plasticity              phenopowerlaw

(output)                resistance_slip
(output)                shearrate_slip
(output)                resolvedstress_slip
(output)                accumulatedshear_slip
(output)                totalshear
(output)                resistance_twin
(output)                shearrate_twin
(output)                resolvedstress_twin
(output)                accumulatedshear_twin
(output)                totalvolfrac

lattice_structure       fcc
Nslip                   12                # per family
Ntwin                    0                # per family

c11                     106.75e9
c12                     60.41e9
c44                     28.34e9

gdot0_slip              0.001
n_slip                  20
tau0_slip                 31e6                # per family
tausat_slip               63e6                # per family
a_slip                  2.25
gdot0_twin              0.001
n_twin                  20
tau0_twin                 31e6                # per family
s_pr                    0                     # push-up factor for slip saturation due to twinning
twin_b                  0
twin_c                  0
twin_d                  0
twin_e                  0
h0_slipslip             75e6
h0_sliptwin             0
h0_twinslip             0
h0_twintwin             0
interaction_slipslip    1 1 1.4 1.4 1.4 1.4
interaction_sliptwin    1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
interaction_twinslip    1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
interaction_twintwin    1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 
atol_resistance         1
Gold
### $Id: Phase_Phenopowerlaw_Gold.config 3019 2014-03-13 12:12:19Z MPIE\d.ma $ ###

[gold_phenopowerlaw]
# slip only
elasticity              hooke
plasticity              phenopowerlaw

(output)                resistance_slip
(output)                shearrate_slip
(output)                resolvedstress_slip
(output)                totalshear
(output)                resistance_twin
(output)                shearrate_twin
(output)                resolvedstress_twin
(output)                totalvolfrac

lattice_structure       fcc
Nslip                   12              # per family
Ntwin                    0              # per family

c11                     191.0e9
c12                     162.0e9
c44                     42.20e9

gdot0_slip              0.001
n_slip                  83.3
tau0_slip               26.25e6                # per family
tausat_slip             53.00e6                # per family
a_slip                  1.0
gdot0_twin              0.001
n_twin                  20
tau0_twin               0                     # per family
s_pr                    0                     # push-up factor for slip saturation due to twinning
twin_b                  0
twin_c                  0
twin_d                  0
twin_e                  0
h0_slipslip             75e6
h0_sliptwin             0
h0_twinslip             0
h0_twintwin             0
interaction_slipslip    1 1 1.4 1.4 1.4 1.4
interaction_sliptwin    1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
interaction_twinslip    1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
interaction_twintwin    1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 
atol_resistance         1

BCC-Ferrite
### $Id: Phase_Phenopowerlaw_BCC-Ferrite.config 2754 2013-11-27 17:49:34Z MPIE\m.diehl $ ###
[BCC_Ferrite]
elasticity              hooke
plasticity              phenopowerlaw
lattice_structure       bcc
Nslip                   12  0  0  0              # per family
Ntwin                    0  0  0  0              # per family
c11                     233.3e9
c12                     135.5e9
c44                     118.0e9
gdot0_slip              0.001
n_slip                  20
tau0_slip               88.0e6 0 0 0             # per family
tausat_slip             205.0e6 0 0 0            # per family
gdot0_twin              0.001
n_twin                  20
tau0_twin               31.0e6 0 0 0             # per family
s_pr                    0                        # push-up factor for slip saturation due to twinning
twin_b                  0
twin_c                  0
twin_d                  0
twin_e                  0
h0_slipslip             495.0e6
h0_sliptwin             0
h0_twinslip             0
h0_twintwin             0
interaction_slipslip    1 1 1.4 1.4 1.4 1.4
interaction_sliptwin    1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
interaction_twinslip    1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
interaction_twintwin    1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
a_slip                 1.0
atol_resistance         1
BCC-Martensite
### $Id: Phase_Phenopowerlaw_BCC-Martensite.config 2754 2013-11-27 17:49:34Z MPIE\m.diehl $ ###
[BCC_Martensite]
plasticity              phenopowerlaw
lattice_structure       bcc
Nslip                   12  0  0  0              # per family
Ntwin                    0  0  0  0              # per family
c11                     417.4e9
c12                     242.4e9
c44                     211.1e9
gdot0_slip              0.001
n_slip                  20
tau0_slip               575.00e6 0 0 0 # 460.0e6           # per family
tausat_slip             1280.0e6 0 0 0 # 1020.0e6          # per family
gdot0_twin              0.001
n_twin                  20
tau0_twin               31.0e6 0 0 0             # per family
s_pr                    0                        # push-up factor for slip saturation due to twinning
twin_b                  0
twin_c                  0
twin_d                  0
twin_e                  0
h0_slipslip             53500.0e6     # 35000.0e6
h0_sliptwin             0
h0_twinslip             0
h0_twintwin             0
interaction_slipslip    1 1 1.4 1.4 1.4 1.4
interaction_sliptwin    1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
interaction_twinslip    1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
interaction_twintwin    1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
a_slip                  2.0
atol_resistance         1
cpTi-alpha
### $Id: Phase_Phenopowerlaw_cpTi-alpha.config 3048 2014-03-31 16:49:05Z MPIE\d.mercier $ ###
[cpTi-alpha]
plasticity	phenopowerlaw
elasticity	hooke

# (output)                resistance_slip
# (output)                shearrate_slip
# (output)                resolvedstress_slip
# (output)                totalshear
# (output)                resistance_twin
# (output)                shearrate_twin
# (output)                resolvedstress_twin
# (output)                totalvolfrac

lattice_structure	hex
covera_ratio	1.587

# M. Levy, Handbook of Elastic Properties of Solids, Liquids, and Gases (2001)
c11	160.0e9
c12	 90.0e9
c13	 66.0e9
c33	181.7e9
c44	 46.5e9
# C. Zambaldi, "Orientation informed nanoindentation of a-titanium: Indentation pileup in hexagonal metals deforming by prismatic slip", J. Mater. Res., Vol. 27, No. 1, Jan 14, 2012
gdot0_slip	0.001
n_slip	20
nslip	            3        3 0        6 0 0
tau0_slip	  349.3e6    150e6 0 1107.9e6 0 0
tausat_slip	  568.6e6 1502.2e6 0 3420.1e6 0 0
a_slip	2
ntwin	0 0 0 0
gdot0_twin	0.001 0 0 0
n_twin	20
tau0_twin	31e6 0 0 0 0
s_pr	0
twin_b	0
twin_c	0
twin_d	0
twin_e	0
h0_slipslip	15e6
h0_sliptwin	15e6
h0_twinslip	15e6
h0_twintwin	15e6
atol_resistance	1
#atol_shear	1e-6
#atol_twinfrac	1e-7

interaction_slipslip	1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
interaction_sliptwin	1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
interaction_twinslip	1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
interaction_twintwin	1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
#nonschmid_coefficients	0

Dislotwin

Tungsten
### $Id: Phase_Dislotwin_Tungsten.config 3026 2014-03-17 15:42:46Z MPIE\f.roters $ ###
[Tungsten]

elasticity          hooke
plasticity          dislotwin

### Material parameters ###
lattice_structure     bcc
C11                   523.0e9       # From Marinica et al. Journal of Physics: Condensed Matter(2013)
C12                   202.0e9
C44                   161.0e9

grainsize             2.0e-5        # Average grain size [m]
SolidSolutionStrength 1.5e8         # Strength due to elements in solid solution

### Dislocation glide parameters ###
#per family
Nslip               12 0 
slipburgers         2.72e-10        # Burgers vector of slip system [m]
rhoedge0            1.0e12          # Initial edge dislocation density [m/m**3]
rhoedgedip0         1.0             # Initial edged dipole dislocation density [m/m**3]
v0                  1.0e-4          # Initial glide velocity [m/s]
Qedge               2.725e-19       # Activation energy for dislocation glide [J]
p_slip              0.78            # p-exponent in glide velocity
q_slip              1.58            # q-exponent in glide velocity
tau_peierls         2.03e9          # peierls stress (for bcc)
dipoleformationfactor 0             # to have hardening due to dipole formation off

#hardening
CLambdaSlip         10.0            # Adj. parameter controlling dislocation mean free path
D0                  4.0e-5          # Vacancy diffusion prefactor [m**2/s]
Qsd                 4.5e-19         # Activation energy for climb [J]
Catomicvolume       1.0             # Adj. parameter controlling the atomic volume [in b]
Cedgedipmindistance 1.0             # Adj. parameter controlling the minimum dipole distance [in b]
interaction_slipslip    1 1 1.4 1.4 1.4 1.4
TWIP_Steel_FeMnC
### $Id: Phase_Dislotwin_TWIP_Steel_FeMnC.config 3063 2014-04-02 10:59:14Z MPIE\m.diehl $ ###
[TWIP_Steel_FeMnC]

elasticity          hooke
plasticity          dislotwin

#(output)           edge_density
#(output)           dipole_density
#(output)           shear_rate_slip
#(output)           accumulated_shear_slip
#(output)           mfp_slip
#(output)           resolved_stress_slip
#(output)           threshold_stress_slip
#(output)           twin_fraction
#(output)           shear_rate_twin
#(output)           accumulated_shear_twin
#(output)           mfp_twin
#(output)           resolved_stress_twin
#(output)           threshold_stress_twin
#(output)           shear_rate_shearband	
#(output)           resolved_stress_shearband	
#(output)           sb_eigenvalues
#(output)           sb_eigenvectors

### Material parameters ###
lattice_structure	fcc
C11                   175.0e9       # From Music et al. Applied Physics Letters 91, 191904 (2007)
C12                   115.0e9
C44                   135.0e9
grainsize             2.0e-5        # Average grain size [m]
SolidSolutionStrength 1.5e8         # Strength due to elements in solid solution

### Dislocation glide parameters ###
Nslip               12
slipburgers         2.56e-10        # Burgers vector of slip system [m]
rhoedgedip0         1.0             # Initial dislocation density [m/m**3]
rhoedge0            1.0e12          # Initial dislocation density [m/m**3]
v0                  1.0e-4          # Initial glide velocity [m/s]
Qedge               3.7e-19         # Activation energy for dislocation glide [J]
p_slip              1.0             # p-exponent in glide velocity
q_slip              1.0             # q-exponent in glide velocity

# hardening of glide
CLambdaSlip         10.0            # Adj. parameter controlling dislocation mean free path
D0                  4.0e-5          # Vacancy diffusion prefactor [m**2/s]
Qsd                 4.5e-19         # Activation energy for climb [J]
Catomicvolume       1.0             # Adj. parameter controlling the atomic volume [in b]
Cedgedipmindistance 1.0             # Adj. parameter controlling the minimum dipole distance [in b]
atol_rho            1.0
interactionSlipSlip 0.122 0.122 0.625 0.07 0.137 0.122 # Interaction coefficients (Kubin et al. 2008)

### Shearband parameters ###
shearbandresistance 180e6
shearbandvelocity   1e-4            # set to zero to turn shear banding of
QedgePerSbSystem    3.7e-19         # Activation energy for shear banding [J]
p_shearband         1.0             # p-exponent in glide velocity
q_shearband         1.0             # q-exponent in glide velocity

### Twinning parameters ###
Ntwin               12
twinburgers         1.47e-10        # Burgers vector of twin system [m]
twinsize            5.0e-8          # Twin stack mean thickness [m]	
L0                  442.0           # Length of twin nuclei in Burgers vectors
maxtwinfraction     1.0             # Maximum admissible twin volume fraction
xc                  1.0e-9          # critical distance for formation of twin nucleus
VcrossSlip          1.67e-29        # cross slip volume
r_twin              10.0            # r-exponent in twin formation probability
Cmfptwin            1.0             # Adj. parameter controlling twin mean free path
Cthresholdtwin      1.0             # Adj. parameter controlling twin threshold stress
interactionSlipTwin 0.0 1.0 1.0     # Dislocation-Twin interaction coefficients
interactionTwinTwin 0.0 1.0         # Twin-Twin interaction coefficients
atol_twinFrac       1.0e-7
SFE_0K              -0.0396         # stacking fault energy at zero K; TWIP steel: -0.0526; Cu: -0.0396
dSFE_dT             0.0002          # temperature dependance of stacking fault energy

Nonlocal

Aluminum
### $Id: Phase_Nonlocal_Aluminum.config 2828 2014-01-07 15:55:28Z MPIE\c.kords $ ###
[Aluminum]

elasticity              hooke
plasticity              nonlocal
/nonlocal/

(output)                rho
(output)                rho_edge
(output)                rho_screw
(output)                rho_sgl
(output)                rho_sgl_edge
(output)                rho_sgl_edge_pos
(output)                rho_sgl_edge_neg
(output)                rho_sgl_screw
(output)                rho_sgl_screw_pos
(output)                rho_sgl_screw_neg
(output)                rho_sgl_mobile
(output)                rho_sgl_edge_mobile
(output)                rho_sgl_edge_pos_mobile
(output)                rho_sgl_edge_neg_mobile
(output)                rho_sgl_screw_mobile
(output)                rho_sgl_screw_pos_mobile
(output)                rho_sgl_screw_neg_mobile
(output)                rho_sgl_immobile
(output)                rho_sgl_edge_immobile
(output)                rho_sgl_edge_pos_immobile
(output)                rho_sgl_edge_neg_immobile
(output)                rho_sgl_screw_immobile
(output)                rho_sgl_screw_pos_immobile
(output)                rho_sgl_screw_neg_immobile
(output)                rho_dip
(output)                rho_dip_edge
(output)                rho_dip_screw
(output)                excess_rho
(output)                excess_rho_edge
(output)                excess_rho_screw
(output)                rho_forest
(output)                delta
(output)                delta_sgl
(output)                delta_dip
(output)                shearrate
(output)                resolvedstress
(output)                resolvedstress_back
(output)                resolvedstress_external
(output)                resistance
(output)                rho_dot
(output)                rho_dot_sgl
(output)                rho_dot_sgl_mobile
(output)                rho_dot_dip
(output)                rho_dot_gen
(output)                rho_dot_gen_edge
(output)                rho_dot_gen_screw
(output)                rho_dot_sgl2dip
(output)                rho_dot_sgl2dip_edge
(output)                rho_dot_sgl2dip_screw
(output)                rho_dot_ann_ath
(output)                rho_dot_ann_the
(output)                rho_dot_ann_the_edge
(output)                rho_dot_ann_the_screw
(output)                rho_dot_edgejogs
(output)                rho_dot_flux
(output)                rho_dot_flux_mobile
(output)                rho_dot_flux_edge
(output)                rho_dot_flux_screw
(output)                velocity_edge_pos
(output)                velocity_edge_neg
(output)                velocity_screw_pos
(output)                velocity_screw_neg
(output)                slipdirection.x
(output)                slipdirection.y
(output)                slipdirection.z
(output)                slipnormal.x
(output)                slipnormal.y
(output)                slipnormal.z
(output)                fluxDensity_edge_pos.x
(output)                fluxDensity_edge_pos.y
(output)                fluxDensity_edge_pos.z
(output)                fluxDensity_edge_neg.x
(output)                fluxDensity_edge_neg.y
(output)                fluxDensity_edge_neg.z
(output)                fluxDensity_screw_pos.x
(output)                fluxDensity_screw_pos.y
(output)                fluxDensity_screw_pos.z
(output)                fluxDensity_screw_neg.x
(output)                fluxDensity_screw_neg.y
(output)                fluxDensity_screw_neg.z
(output)                maximumDipoleHeight_edge
(output)                maximumDipoleHeight_screw
(output)                accumulatedshear
(output)                dislocationstress

lattice_structure       fcc
Nslip                   12                       # number of slip systems

c11                     106.75e9                 # elastic constants
c12                     60.41e9
c44                     28.34e9

burgers                 2.86e-10                 # Burgers vector in m
rhoSglEdgePos0          0.25e10                  # Initial positive edge single dislocation density in m/m**3 (per slip family)
rhoSglEdgeNeg0          0.25e10                  # Initial negative edge single dislocation density in m/m**3 (per slip family)
rhoSglScrewPos0         0.25e10                  # Initial positive screw single dislocation density in m/m**3 (per slip family)
rhoSglScrewNeg0         0.25e10                  # Initial negative screw single dislocation density in m/m**3 (per slip family)
rhoDipEdge0             1e8                      # Initial edge dipole dislocation density in m/m**3 (per slip family)
rhoDipScrew0            1e8                      # Initial screw dipole dislocation density in m/m**3 (per slip family)
rhoSglScatter           0                        # standard deviation of scatter in initial single dislocation density
#rhoSglRandom           1e12                     # randomly distributed total dislocation density (sum over all slip systems and types) in m/m**3
#rhoSglRandomBinning    1                        # binning size of randomly distributed dislocations (number of dislocations per ip volume)
minimumDipoleHeightEdge  2e-9                    # minimum distance for stable edge dipoles in m (per slip family)
minimumDipoleHeightScrew 2e-9                    # minimum distance for stable screw dipoles in m (per slip family)
lambda0                 80                       # prefactor for mean free path 
edgeMultiplication      0.1                      # factor to which edges contribute to multiplication
atomicVolume            1.7e-29                  # atomic volume in m**3
selfdiffusionPrefactor  1e-4                     # prefactor for self-diffusion coefficient in m**2/s
selfdiffusionEnergy     2.3e-19                  # activation enthalpy for seld-diffusion in J
solidSolutionEnergy     2e-19                    # activation energy of solid solution particles in J
solidSolutionConcentration 1e-5                  # concentration of solid solution in parts per b^3
solidSolutionSize       2                        # size of solid solution obstacles in multiples of burgers vector length
peierlsStressEdge       1e5                      # Peierls stress for edges in Pa (per slip family)
peierlsStressScrew      1e5                      # Peierls stress for screws in Pa (per slip family)
doublekinkWidth         10                       # width of double kinks in multiples of burgers vector length b
viscosity               1e-4                     # viscosity for dislocation glide in Pa s
p                       1                        # exponent for thermal barrier profile
q                       1                        # exponent for thermal barrier profile
attackFrequency         50e9                     # attack frequency in Hz
surfaceTransmissivity   1.0                      # transmissivity of free surfaces for dislocation flux
grainboundaryTransmissivity   0.0                # transmissivity of grain boundaries for dislocation flux (grain bundaries are identified as interfaces with different textures on both sides); if not set or set to negative number, the subroutine automatically determines the transmissivity at the grain boundary
interaction_SlipSlip    0  0  0.625  0.07  0.137  0.122  # Dislocation interaction coefficient
linetension             0.8                      # constant indicating the effect of the line tension on the hardening coefficients (0 to 1)
edgejog                 1.0                      # fraction of annihilated screw dipoles that forms edge jogs (0 to 1)
shortRangeStressCorrection 0                     # switch for use of short range correction stress
cutoffRadius            1e-3                     # cutoff radius for dislocation stress in m
CFLfactor               2.0                      # safety factor for CFL flux check (numerical parameter)
significantRho          1e6                      # minimum dislocation density considered relevant in m/m**3
#significantN           0.1                      # minimum dislocation number per ip considered relevant
aTol_density            1e4                      # absolute tolerance for dislocation density in m/m**3
aTol_shear              1e-20                    # absolute tolerance for plasgtic shear
randomMultiplication    0                        # switch for probabilistic extension of multiplication rate


parent_gray

References

[1] P. Eisenlohr, F. Roters: Selecting sets of discrete orientations for accurate texture reconstruction, Computational Materials Science 42 (2008) 670 - 678
[2] K. Helming, R. A. Schwarzer, B. Rauschenbach, S. Geier, B. Leiss H. Wenk, K. Ullemeier, J. Heinitz: Texture estimates by means of components, Z. Metallkunde 85 (1994) 545 - 553
Topic revision: r48 - 06 Apr 2019, MartinDiehl


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