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Merge branch 'labeled-systems' into development

This commit is contained in:
Sharan Roongta 2019-10-21 10:45:25 +02:00
parent c87bbc9c19 1253c6abf1
commit ccbcc0d010
1 changed files with 185 additions and 87 deletions
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src/lattice.f90
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@ -43,10 +43,10 @@ module lattice
LATTICE_FCC_NCLEAVAGESYSTEM = [3, 4] !< # of cleavage systems per family for fcc
integer, parameter :: &
LATTICE_FCC_NSLIP = sum(LATTICE_FCC_NSLIPSYSTEM), & !< total # of slip systems for fcc
LATTICE_FCC_NTWIN = sum(LATTICE_FCC_NTWINSYSTEM), & !< total # of twin systems for fcc
LATTICE_FCC_NTRANS = sum(LATTICE_FCC_NTRANSSYSTEM), & !< total # of transformation systems for fcc
LATTICE_FCC_NCLEAVAGE = sum(LATTICE_FCC_NCLEAVAGESYSTEM) !< total # of cleavage systems for fcc
LATTICE_FCC_NSLIP = sum(LATTICE_FCC_NSLIPSYSTEM), & !< total # of slip systems for fcc
LATTICE_FCC_NTWIN = sum(LATTICE_FCC_NTWINSYSTEM), & !< total # of twin systems for fcc
LATTICE_FCC_NTRANS = sum(LATTICE_FCC_NTRANSSYSTEM), & !< total # of transformation systems for fcc
LATTICE_FCC_NCLEAVAGE = sum(LATTICE_FCC_NCLEAVAGESYSTEM) !< total # of cleavage systems for fcc
real(pReal), dimension(3+3,LATTICE_FCC_NSLIP), parameter :: &
LATTICE_FCC_SYSTEMSLIP = reshape(real([&
@ -72,10 +72,6 @@ module lattice
0, 1,-1, 0, 1, 1 &
],pReal),shape(LATTICE_FCC_SYSTEMSLIP)) !< Slip system <110>{111} directions. Sorted according to Eisenlohr & Hantcherli
character(len=*), dimension(2), parameter :: LATTICE_FCC_SLIPFAMILY_NAME = &
['<0 1 -1>{1 1 1}', &
'<0 1 -1>{0 1 1}']
real(pReal), dimension(3+3,LATTICE_FCC_NTWIN), parameter :: &
LATTICE_FCC_SYSTEMTWIN = reshape(real( [&
-2, 1, 1, 1, 1, 1, &
@ -92,10 +88,6 @@ module lattice
-1, 1, 2, -1, 1,-1 &
],pReal),shape(LATTICE_FCC_SYSTEMTWIN)) !< Twin system <112>{111} directions. Sorted according to Eisenlohr & Hantcherli
character(len=*), dimension(1), parameter :: LATTICE_FCC_TWINFAMILY_NAME = &
['<-2 1 1>{1 1 1}']
integer, dimension(2,LATTICE_FCC_NTWIN), parameter, public :: &
LATTICE_FCC_TWINNUCLEATIONSLIPPAIR = reshape( [&
2,3, &
@ -136,9 +128,9 @@ module lattice
LATTICE_BCC_NCLEAVAGESYSTEM = [3, 6] !< # of cleavage systems per family for bcc
integer, parameter :: &
LATTICE_BCC_NSLIP = sum(LATTICE_BCC_NSLIPSYSTEM), & !< total # of slip systems for bcc
LATTICE_BCC_NTWIN = sum(LATTICE_BCC_NTWINSYSTEM), & !< total # of twin systems for bcc
LATTICE_BCC_NCLEAVAGE = sum(LATTICE_BCC_NCLEAVAGESYSTEM) !< total # of cleavage systems for bcc
LATTICE_BCC_NSLIP = sum(LATTICE_BCC_NSLIPSYSTEM), & !< total # of slip systems for bcc
LATTICE_BCC_NTWIN = sum(LATTICE_BCC_NTWINSYSTEM), & !< total # of twin systems for bcc
LATTICE_BCC_NCLEAVAGE = sum(LATTICE_BCC_NCLEAVAGESYSTEM) !< total # of cleavage systems for bcc
real(pReal), dimension(3+3,LATTICE_BCC_NSLIP), parameter :: &
LATTICE_BCC_SYSTEMSLIP = reshape(real([&
@ -171,10 +163,6 @@ module lattice
1, 1, 1, 1, 1,-2 &
],pReal),shape(LATTICE_BCC_SYSTEMSLIP))
character(len=*), dimension(2), parameter :: LATTICE_BCC_SLIPFAMILY_NAME = &
['<1 -1 1>{0 1 1}', &
'<1 -1 1>{2 1 1}']
real(pReal), dimension(3+3,LATTICE_BCC_NTWIN), parameter :: &
LATTICE_BCC_SYSTEMTWIN = reshape(real([&
! Twin system <111>{112}
@ -190,10 +178,7 @@ module lattice
1,-1, 1, -1, 1, 2, &
-1, 1, 1, 1,-1, 2, &
1, 1, 1, 1, 1,-2 &
],pReal),shape(LATTICE_BCC_SYSTEMTWIN))
character(len=*), dimension(1), parameter :: LATTICE_BCC_TWINFAMILY_NAME = &
['<1 1 1>{2 1 1}']
],pReal),shape(LATTICE_BCC_SYSTEMTWIN))
real(pReal), dimension(3+3,LATTICE_BCC_NCLEAVAGE), parameter :: &
LATTICE_BCC_SYSTEMCLEAVAGE = reshape(real([&
@ -221,9 +206,9 @@ module lattice
LATTICE_HEX_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for hex
integer, parameter :: &
LATTICE_HEX_NSLIP = sum(LATTICE_HEX_NSLIPSYSTEM), & !< total # of slip systems for hex
LATTICE_HEX_NTWIN = sum(LATTICE_HEX_NTWINSYSTEM), & !< total # of twin systems for hex
LATTICE_HEX_NCLEAVAGE = sum(LATTICE_HEX_NCLEAVAGESYSTEM) !< total # of cleavage systems for hex
LATTICE_HEX_NSLIP = sum(LATTICE_HEX_NSLIPSYSTEM), & !< total # of slip systems for hex
LATTICE_HEX_NTWIN = sum(LATTICE_HEX_NTWINSYSTEM), & !< total # of twin systems for hex
LATTICE_HEX_NCLEAVAGE = sum(LATTICE_HEX_NCLEAVAGESYSTEM) !< total # of cleavage systems for hex
real(pReal), dimension(4+4,LATTICE_HEX_NSLIP), parameter :: &
LATTICE_HEX_SYSTEMSLIP = reshape(real([&
@ -269,14 +254,6 @@ module lattice
-2, 1, 1, 3, 2, -1, -1, 2 &
],pReal),shape(LATTICE_HEX_SYSTEMSLIP)) !< slip systems for hex, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis
character(len=*), dimension(6), parameter :: LATTICE_HEX_SLIPFAMILY_NAME = &
['< 1 1 . 0>{ 0 0 . 1}', &
'< 1 1 . 0>{ 1 0 . 0}', &
'<-1 1 . 0>{ 1 1 . 0}', &
'< 1 1 . 0>{ 1 -1 . 1}', &
'< 1 1 . 3>{-1 0 . 1}', &
'< 1 1 . 3>{-1 -1 . 2}']
real(pReal), dimension(4+4,LATTICE_HEX_NTWIN), parameter :: &
LATTICE_HEX_SYSTEMTWIN = reshape(real([&
! Compression or Tension = f(twinning shear=f(c/a)) for each metal ! (according to Yoo 1981)
@ -309,12 +286,6 @@ module lattice
2, -1, -1, -3, 2, -1, -1, 2 &
],pReal),shape(LATTICE_HEX_SYSTEMTWIN)) !< twin systems for hex, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis
character(len=*), dimension(4), parameter :: LATTICE_HEX_TWINFAMILY_NAME = &
['<-1 0 . 1>{ 1 0 . 2}', &
'< 1 1 . 6>{-1 -1 . 1}', &
'< 1 0 . -2>{ 1 0 . 1}', &
'< 1 1 . -3>{ 1 1 . 2}']
real(pReal), dimension(4+4,LATTICE_HEX_NCLEAVAGE), parameter :: &
LATTICE_HEX_SYSTEMCLEAVAGE = reshape(real([&
! Cleavage direction Plane normal
@ -330,7 +301,7 @@ module lattice
LATTICE_BCT_NSLIPSYSTEM = [2, 2, 2, 4, 2, 4, 2, 2, 4, 8, 4, 8, 8 ] !< # of slip systems per family for bct (Sn) Bieler J. Electr Mater 2009
integer, parameter :: &
LATTICE_BCT_NSLIP = sum(LATTICE_BCT_NSLIPSYSTEM) !< total # of slip systems for bct
LATTICE_BCT_NSLIP = sum(LATTICE_BCT_NSLIPSYSTEM) !< total # of slip systems for bct
real(pReal), dimension(3+3,LATTICE_BCT_NSLIP), parameter :: &
LATTICE_BCT_SYSTEMSLIP = reshape(real([&
@ -401,30 +372,14 @@ module lattice
-1, 1, 1, -1,-2, 1, &
1, 1, 1, 1,-2, 1 &
],pReal),[ 3 + 3,LATTICE_BCT_NSLIP]) !< slip systems for bct sorted by Bieler
character(len=*), dimension(13), parameter :: LATTICE_BCT_SLIPFAMILY_NAME = &
['{1 0 0)<0 0 1] ', &
'{1 1 0)<0 0 1] ', &
'{1 0 0)<0 1 0] ', &
'{1 1 0)<1 -1 1]', &
'{1 1 0)<1 -1 0]', &
'{1 0 0)<0 1 1] ', &
'{0 0 1)<0 1 0] ', &
'{0 0 1)<1 1 0] ', &
'{0 1 1)<0 1 -1]', &
'{0 1 1)<1 -1 1]', &
'{0 1 1)<1 0 0] ', &
'{2 1 1)<0 1 -1]', &
'{2 1 1)<-1 1 1]']
!--------------------------------------------------------------------------------------------------
! isotropic
integer, dimension(1), parameter :: &
LATTICE_ISO_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for iso
integer, parameter :: &
LATTICE_ISO_NCLEAVAGE = sum(LATTICE_ISO_NCLEAVAGESYSTEM) !< total # of cleavage systems for iso
LATTICE_ISO_NCLEAVAGE = sum(LATTICE_ISO_NCLEAVAGESYSTEM) !< total # of cleavage systems for iso
real(pReal), dimension(3+3,LATTICE_ISO_NCLEAVAGE), parameter :: &
LATTICE_ISO_SYSTEMCLEAVAGE= reshape(real([&
@ -441,7 +396,7 @@ module lattice
LATTICE_ORT_NCLEAVAGESYSTEM = [1, 1, 1] !< # of cleavage systems per family for ortho
integer, parameter :: &
LATTICE_ORT_NCLEAVAGE = sum(LATTICE_ORT_NCLEAVAGESYSTEM) !< total # of cleavage systems for ortho
LATTICE_ORT_NCLEAVAGE = sum(LATTICE_ORT_NCLEAVAGESYSTEM) !< total # of cleavage systems for ortho
real(pReal), dimension(3+3,LATTICE_ORT_NCLEAVAGE), parameter :: &
LATTICE_ORT_SYSTEMCLEAVAGE = reshape(real([&
@ -468,7 +423,7 @@ module lattice
lattice_mu, lattice_nu
! SHOULD NOT BE PART OF LATTICE BEGIN
real(pReal), dimension(:,:,:,:), allocatable, public, protected :: & ! with higher-order parameters (e.g. temperature-dependent)
real(pReal), dimension(:,:,:,:), allocatable, public, protected :: & ! with higher-order parameters (e.g. temperature-dependent)
lattice_thermalExpansion33
real(pReal), dimension(:,:,:), allocatable, public, protected :: &
lattice_thermalConductivity33, &
@ -527,7 +482,8 @@ module lattice
lattice_forestProjection_screw, &
lattice_slip_normal, &
lattice_slip_direction, &
lattice_slip_transverse
lattice_slip_transverse, &
lattice_labels_slip
contains
!--------------------------------------------------------------------------------------------------
@ -597,7 +553,7 @@ subroutine lattice_init
lattice_C66(6,6,p) = config_phase(p)%getFloat('c66',defaultVal=0.0_pReal)
CoverA(p) = config_phase(p)%getFloat('c/a',defaultVal=0.0_pReal)
CoverA(p) = config_phase(p)%getFloat('c/a',defaultVal=0.0_pReal)
lattice_thermalConductivity33(1,1,p) = config_phase(p)%getFloat('thermal_conductivity11',defaultVal=0.0_pReal)
lattice_thermalConductivity33(2,2,p) = config_phase(p)%getFloat('thermal_conductivity22',defaultVal=0.0_pReal)
@ -841,9 +797,9 @@ function lattice_characteristicShear_Twin(Ntwin,structure,CoverA) result(charact
integer :: &
a, & !< index of active system
c, & !< index in complete system list
mf, & !< index of my family
ms !< index of my system in current family
p, & !< index in potential system list
f, & !< index of my family
s !< index of my system in current family
integer, dimension(LATTICE_HEX_NTWIN), parameter :: &
HEX_SHEARTWIN = reshape( [&
@ -877,8 +833,8 @@ function lattice_characteristicShear_Twin(Ntwin,structure,CoverA) result(charact
call IO_error(137,ext_msg='lattice_characteristicShear_Twin: '//trim(structure))
a = 0
myFamilies: do mf = 1,size(Ntwin,1)
mySystems: do ms = 1,Ntwin(mf)
myFamilies: do f = 1,size(Ntwin,1)
mySystems: do s = 1,Ntwin(f)
a = a + 1
select case(structure(1:3))
case('fcc','bcc')
@ -886,8 +842,8 @@ function lattice_characteristicShear_Twin(Ntwin,structure,CoverA) result(charact
case('hex')
if (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal) &
call IO_error(131,ext_msg='lattice_characteristicShear_Twin')
c = sum(LATTICE_HEX_NTWINSYSTEM(1:mf-1))+ms
select case(HEX_SHEARTWIN(c)) ! from Christian & Mahajan 1995 p.29
p = sum(LATTICE_HEX_NTWINSYSTEM(1:f-1))+s
select case(HEX_SHEARTWIN(p)) ! from Christian & Mahajan 1995 p.29
case (1) ! <-10.1>{10.2}
characteristicShear(a) = (3.0_pReal-cOverA**2.0_pReal)/sqrt(3.0_pReal)/CoverA
case (2) ! <11.6>{-1-1.1}
@ -1808,8 +1764,8 @@ function lattice_SchmidMatrix_trans(Ntrans,structure_target,cOverA,a_bcc,a_fcc)
real(pReal), intent(in) :: cOverA !< c/a ratio
real(pReal), dimension(3,3,sum(Ntrans)) :: SchmidMatrix
real(pReal), dimension(3,3,sum(Ntrans)):: devNull
real(pReal) :: a_bcc, a_fcc
real(pReal), dimension(3,3,sum(Ntrans)) :: devNull
real(pReal) :: a_bcc, a_fcc
if (len_trim(structure_target) /= 3) &
call IO_error(137,ext_msg='lattice_SchmidMatrix_trans: '//trim(structure_target))
@ -1958,8 +1914,93 @@ function slipProjection_transverse(Nslip,structure,cOverA) result(projection)
enddo; enddo
end function slipProjection_transverse
!--------------------------------------------------------------------------------------------------
!> @brief Labels for slip systems
!> details only active slip systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_labels_slip(Nslip,structure) result(labels)
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
character(len=*), intent(in) :: structure !< lattice structure
character(len=:), dimension(:), allocatable :: labels
real(pReal), dimension(:,:), allocatable :: slipSystems
integer, dimension(:), allocatable :: NslipMax
if (len_trim(structure) /= 3) &
call IO_error(137,ext_msg='lattice_labels_slip: '//trim(structure))
select case(structure(1:3))
case('fcc')
NslipMax = LATTICE_FCC_NSLIPSYSTEM
slipSystems = LATTICE_FCC_SYSTEMSLIP
case('bcc')
NslipMax = LATTICE_BCC_NSLIPSYSTEM
slipSystems = LATTICE_BCC_SYSTEMSLIP
case('hex')
NslipMax = LATTICE_HEX_NSLIPSYSTEM
slipSystems = LATTICE_HEX_SYSTEMSLIP
case('bct')
NslipMax = LATTICE_BCT_NSLIPSYSTEM
slipSystems = LATTICE_BCT_SYSTEMSLIP
case default
call IO_error(137,ext_msg='lattice_labels_slip: '//trim(structure))
end select
if (any(NslipMax(1:size(Nslip)) - Nslip < 0)) &
call IO_error(145,ext_msg='Nslip '//trim(structure))
if (any(Nslip < 0)) &
call IO_error(144,ext_msg='Nslip '//trim(structure))
labels = getLabels(Nslip,NslipMax,slipSystems,structure)
end function lattice_labels_slip
!--------------------------------------------------------------------------------------------------
!> @brief Labels for twin systems
!> details only active twin systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_labels_twin(Ntwin,structure) result(labels)
integer, dimension(:), intent(in) :: Ntwin !< number of active slip systems per family
character(len=*), intent(in) :: structure !< lattice structure
character(len=:), dimension(:), allocatable :: labels
real(pReal), dimension(:,:), allocatable :: twinSystems
integer, dimension(:), allocatable :: NtwinMax
if (len_trim(structure) /= 3) &
call IO_error(137,ext_msg='lattice_labels_twin: '//trim(structure))
select case(structure(1:3))
case('fcc')
NtwinMax = LATTICE_FCC_NTWINSYSTEM
twinSystems = LATTICE_FCC_SYSTEMTWIN
case('bcc')
NtwinMax = LATTICE_BCC_NTWINSYSTEM
twinSystems = LATTICE_BCC_SYSTEMTWIN
case('hex')
NtwinMax = LATTICE_HEX_NTWINSYSTEM
twinSystems = LATTICE_HEX_SYSTEMTWIN
case default
call IO_error(137,ext_msg='lattice_labels_twin: '//trim(structure))
end select
if (any(NtwinMax(1:size(Ntwin)) - Ntwin < 0)) &
call IO_error(145,ext_msg='Ntwin '//trim(structure))
if (any(Ntwin < 0)) &
call IO_error(144,ext_msg='Ntwin '//trim(structure))
labels = getLabels(Ntwin,NtwinMax,twinSystems,structure)
end function lattice_labels_twin
!--------------------------------------------------------------------------------------------------
!> @brief Projection of the slip direction onto the slip plane
!> @details: This projection is used to calculate forest hardening for screw dislocations
@ -2075,11 +2116,11 @@ end function buildInteraction
!> @brief build a local coordinate system on slip, twin, trans, cleavage systems
!> @details Order: Direction, plane (normal), and common perpendicular
!--------------------------------------------------------------------------------------------------
function buildCoordinateSystem(active,complete,system,structure,cOverA)
function buildCoordinateSystem(active,potential,system,structure,cOverA)
integer, dimension(:), intent(in) :: &
active, &
complete
potential
real(pReal), dimension(:,:), intent(in) :: &
system
character(len=*), intent(in) :: &
@ -2093,7 +2134,7 @@ function buildCoordinateSystem(active,complete,system,structure,cOverA)
direction, normal
integer :: &
a, & !< index of active system
c, & !< index in complete system matrix
p, & !< index in potential system matrix
f, & !< index of my family
s !< index of my system in current family
@ -2108,21 +2149,21 @@ function buildCoordinateSystem(active,complete,system,structure,cOverA)
activeFamilies: do f = 1,size(active,1)
activeSystems: do s = 1,active(f)
a = a + 1
c = sum(complete(1:f-1))+s
p = sum(potential(1:f-1))+s
select case(trim(structure(1:3)))
case ('fcc','bcc','iso','ort','bct')
direction = system(1:3,c)
normal = system(4:6,c)
direction = system(1:3,p)
normal = system(4:6,p)
case ('hex')
direction = [ system(1,c)*1.5_pReal, &
(system(1,c)+2.0_pReal*system(2,c))*sqrt(0.75_pReal), &
system(4,c)*cOverA ] ! direction [uvtw]->[3u/2 (u+2v)*sqrt(3)/2 w*(c/a)])
normal = [ system(5,c), &
(system(5,c)+2.0_pReal*system(6,c))/sqrt(3.0_pReal), &
system(8,c)/cOverA ] ! plane (hkil)->(h (h+2k)/sqrt(3) l/(c/a))
direction = [ system(1,p)*1.5_pReal, &
(system(1,p)+2.0_pReal*system(2,p))*sqrt(0.75_pReal), &
system(4,p)*cOverA ] ! direction [uvtw]->[3u/2 (u+2v)*sqrt(3)/2 w*(p/a)])
normal = [ system(5,p), &
(system(5,p)+2.0_pReal*system(6,p))/sqrt(3.0_pReal), &
system(8,p)/cOverA ] ! plane (hkil)->(h (h+2k)/sqrt(3) l/(p/a))
case default
call IO_error(137,ext_msg='buildCoordinateSystem: '//trim(structure))
@ -2130,9 +2171,9 @@ function buildCoordinateSystem(active,complete,system,structure,cOverA)
end select
buildCoordinateSystem(1:3,1,a) = direction/norm2(direction)
buildCoordinateSystem(1:3,2,a) = normal/norm2(normal)
buildCoordinateSystem(1:3,3,a) = math_cross(buildCoordinateSystem(1:3,1,a),&
buildCoordinateSystem(1:3,2,a))
buildCoordinateSystem(1:3,2,a) = normal /norm2(normal)
buildCoordinateSystem(1:3,3,a) = math_cross(direction/norm2(direction),&
normal /norm2(normal))
enddo activeSystems
enddo activeFamilies
@ -2265,5 +2306,62 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
endif
end subroutine buildTransformationSystem
!--------------------------------------------------------------------------------------------------
!> @brief select active systems as strings
!--------------------------------------------------------------------------------------------------
function getlabels(active,potential,system,structure) result(labels)
integer, dimension(:), intent(in) :: &
active, &
potential
real(pReal), dimension(:,:), intent(in) :: &
system
character(len=*), intent(in) :: structure !< lattice structure
character(len=:), dimension(:), allocatable :: labels
character(len=:), allocatable :: label
integer :: i,j
integer :: &
a, & !< index of active system
p, & !< index in potential system matrix
f, & !< index of my family
s !< index of my system in current family
i = 2*size(system,1) + (size(system,1) - 2) + 4 ! 2 letters per index + spaces + brackets
allocate(character(len=i) :: labels(sum(active)), label)
a = 0
activeFamilies: do f = 1,size(active,1)
activeSystems: do s = 1,active(f)
a = a + 1
p = sum(potential(1:f-1))+s
i = 1
label(i:i) = merge('[','<',structure(1:3) /= 'bct')
direction: do j = 1, size(system,1)/2
write(label(i+1:i+2),"(I2.1)") int(system(j,p))
label(i+3:i+3) = ' '
i = i + 3
enddo direction
label(i:i) = ']'
i = i +1
label(i:i) = merge('(','{',structure(1:3) /= 'bct')
normal: do j = size(system,1)/2+1, size(system,1)
write(label(i+1:i+2),"(I2.1)") int(system(j,p))
label(i+3:i+3) = ' '
i = i + 3
enddo normal
label(i:i) = ')'
labels(s) = label
enddo activeSystems
enddo activeFamilies
end function getlabels
end module lattice