calculation of slip/twin/trans/damage-coordinate system was wrong
This commit is contained in:
Martin Diehl
parent
032c35a499
commit
a53488d666
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@ -2164,11 +2164,11 @@ function lattice_C66_twin(Ntwin,C66,structure,CoverA)
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select case(structure)
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select case(structure)
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case('fcc')
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case('fcc')
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coordinateSystem = buildCoordinateSystem(Ntwin,int(LATTICE_FCC_SYSTEMTWIN,pInt),structure)
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coordinateSystem = buildCoordinateSystem(Ntwin,LATTICE_FCC_NSLIPSYSTEM,int(LATTICE_FCC_SYSTEMTWIN,pInt),structure)
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case('bcc')
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case('bcc')
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coordinateSystem = buildCoordinateSystem(Ntwin,int(LATTICE_BCC_SYSTEMTWIN,pInt),structure)
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coordinateSystem = buildCoordinateSystem(Ntwin,LATTICE_BCC_NSLIPSYSTEM,int(LATTICE_BCC_SYSTEMTWIN,pInt),structure)
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case('hex','hexagonal') !ToDo: "No alias policy": long or short?
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case('hex','hexagonal') !ToDo: "No alias policy": long or short?
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coordinateSystem = buildCoordinateSystem(Ntwin,int(LATTICE_HEX_SYSTEMTWIN,pInt),'hex',cOverA)
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coordinateSystem = buildCoordinateSystem(Ntwin,LATTICE_HEX_NSLIPSYSTEM,int(LATTICE_HEX_SYSTEMTWIN,pInt),'hex',cOverA)
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case default
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case default
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call IO_error(130_pInt,ext_msg=trim(structure)//' (lattice_C66_twin)')
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call IO_error(130_pInt,ext_msg=trim(structure)//' (lattice_C66_twin)')
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end select
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end select
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@ -2320,8 +2320,8 @@ function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSc
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integer(pInt) :: i
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integer(pInt) :: i
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if (abs(sense) /= 1_pInt) write(6,*) 'mist'
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if (abs(sense) /= 1_pInt) write(6,*) 'mist'
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coordinateSystem = buildCoordinateSystem(Nslip,int(LATTICE_BCC_SYSTEMSLIP,pInt),'bcc')
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coordinateSystem = buildCoordinateSystem(Nslip,LATTICE_BCC_NSLIPSYSTEM,int(LATTICE_BCC_SYSTEMSLIP,pInt),'bcc')
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coordinateSystem(1:3,1,sum(Nslip)) = coordinateSystem(1:3,1,sum(Nslip)) *real(sense,pReal)
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coordinateSystem(1:3,1,1:sum(Nslip)) = coordinateSystem(1:3,1,1:sum(Nslip)) *real(sense,pReal)
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nonSchmidMatrix = lattice_SchmidMatrix_slip(Nslip,'bcc')
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nonSchmidMatrix = lattice_SchmidMatrix_slip(Nslip,'bcc')
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do i = 1_pInt,sum(Nslip)
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do i = 1_pInt,sum(Nslip)
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@ -2577,13 +2577,13 @@ function lattice_SchmidMatrix_slip(Nslip,structure,cOverA) result(SchmidMatrix)
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select case(structure)
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select case(structure)
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case('fcc')
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case('fcc')
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coordinateSystem = buildCoordinateSystem(Nslip,int(LATTICE_FCC_SYSTEMSLIP,pInt),structure)
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coordinateSystem = buildCoordinateSystem(Nslip,LATTICE_BCC_NSLIPSYSTEM,int(LATTICE_FCC_SYSTEMSLIP,pInt),structure)
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case('bcc')
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case('bcc')
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coordinateSystem = buildCoordinateSystem(Nslip,int(LATTICE_BCC_SYSTEMSLIP,pInt),structure)
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coordinateSystem = buildCoordinateSystem(Nslip,LATTICE_FCC_NSLIPSYSTEM,int(LATTICE_BCC_SYSTEMSLIP,pInt),structure)
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case('hex','hexagonal') !ToDo: "No alias policy": long or short?
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case('hex','hexagonal') !ToDo: "No alias policy": long or short?
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coordinateSystem = buildCoordinateSystem(Nslip,int(LATTICE_HEX_SYSTEMSLIP,pInt),'hex',cOverA)
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coordinateSystem = buildCoordinateSystem(Nslip,LATTICE_HEX_NSLIPSYSTEM,int(LATTICE_HEX_SYSTEMSLIP,pInt),'hex',cOverA)
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case('bct')
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case('bct')
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coordinateSystem = buildCoordinateSystem(Nslip,int(LATTICE_BCT_SYSTEMSLIP,pInt),structure,cOverA)
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coordinateSystem = buildCoordinateSystem(Nslip,LATTICE_BCT_NSLIPSYSTEM,int(LATTICE_BCT_SYSTEMSLIP,pInt),structure,cOverA)
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case default
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case default
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call IO_error(130_pInt,ext_msg=trim(structure)//' (lattice_SchmidMatrix_slip)')
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call IO_error(130_pInt,ext_msg=trim(structure)//' (lattice_SchmidMatrix_slip)')
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end select
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end select
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@ -2618,11 +2618,11 @@ function lattice_SchmidMatrix_twin(Ntwin,structure,cOverA)
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select case(structure)
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select case(structure)
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case('fcc')
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case('fcc')
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coordinateSystem = buildCoordinateSystem(Ntwin,int(LATTICE_FCC_SYSTEMTWIN,pInt),structure)
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coordinateSystem = buildCoordinateSystem(Ntwin,LATTICE_FCC_NTWINSYSTEM,int(LATTICE_FCC_SYSTEMTWIN,pInt),structure)
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case('bcc')
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case('bcc')
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coordinateSystem = buildCoordinateSystem(Ntwin,int(LATTICE_BCC_SYSTEMTWIN,pInt),structure)
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coordinateSystem = buildCoordinateSystem(Ntwin,LATTICE_BCC_NTWINSYSTEM,int(LATTICE_BCC_SYSTEMTWIN,pInt),structure)
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case('hex','hexagonal') !ToDo: "No alias policy": long or short?
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case('hex','hexagonal') !ToDo: "No alias policy": long or short?
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coordinateSystem = buildCoordinateSystem(Ntwin,int(LATTICE_HEX_SYSTEMTWIN,pInt),'hex',cOverA)
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coordinateSystem = buildCoordinateSystem(Ntwin,LATTICE_HEX_NTWINSYSTEM,int(LATTICE_HEX_SYSTEMTWIN,pInt),'hex',cOverA)
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case default
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case default
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call IO_error(130_pInt,ext_msg=trim(structure)//' (lattice_SchmidMatrix_twin)')
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call IO_error(130_pInt,ext_msg=trim(structure)//' (lattice_SchmidMatrix_twin)')
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end select
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end select
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@ -2655,14 +2655,16 @@ pure function buildInteraction(activeA,activeB,maxA,maxB,values,matrix)
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mf, ms, of, os
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mf, ms, of, os
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myFamilies: do mf = 1_pInt,size(activeA,1)
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myFamilies: do mf = 1_pInt,size(activeA,1)
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index_myFamily = sum(activeA(1:mf-1_pInt))
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index_myFamily = sum(activeA(1:mf-1_pInt))
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mySystems: do ms = 1_pInt,activeA(mf)
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mySystems: do ms = 1_pInt,activeA(mf)
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otherFamilies: do of = 1_pInt,size(activeB,1)
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index_otherFamily = sum(activeB(1:of-1_pInt))
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otherFamilies: do of = 1_pInt,size(activeB,1)
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otherSystems: do os = 1_pInt,activeB(of)
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index_otherFamily = sum(activeB(1:of-1_pInt))
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buildInteraction(index_myFamily+ms,index_otherFamily+os) = &
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otherSystems: do os = 1_pInt,activeB(of)
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values(matrix(sum(maxA(1:mf-1))+ms, sum(maxB(1:of-1))+os))
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buildInteraction(index_myFamily+ms,index_otherFamily+os) = &
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enddo otherSystems; enddo otherFamilies;
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values(matrix(sum(maxA(1:mf-1))+ms, sum(maxB(1:of-1))+os))
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enddo otherSystems; enddo otherFamilies;
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enddo mySystems;enddo myFamilies
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enddo mySystems;enddo myFamilies
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end function buildInteraction
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end function buildInteraction
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@ -2672,13 +2674,14 @@ end function buildInteraction
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!> @brief build a local coordinate system in a slip, twin, trans, cleavage system
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!> @brief build a local coordinate system in a slip, twin, trans, cleavage system
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!> @details: Order: Direction, plane (normal), and common perpendicular
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!> @details: Order: Direction, plane (normal), and common perpendicular
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!--------------------------------------------------------------------------------------------------
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!--------------------------------------------------------------------------------------------------
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pure function buildCoordinateSystem(active,system,structure,cOverA)
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function buildCoordinateSystem(active,maximum,system,structure,cOverA)
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use math, only: &
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use math, only: &
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math_crossproduct
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math_crossproduct
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implicit none
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implicit none
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integer(pInt), dimension(:), intent(in) :: &
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integer(pInt), dimension(:), intent(in) :: &
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active
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active, &
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maximum
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integer(pInt), dimension(:,:), intent(in) :: &
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integer(pInt), dimension(:,:), intent(in) :: &
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system
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system
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character(len=*), intent(in) :: &
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character(len=*), intent(in) :: &
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@ -2691,46 +2694,46 @@ pure function buildCoordinateSystem(active,system,structure,cOverA)
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real(pReal), dimension(3) :: &
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real(pReal), dimension(3) :: &
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direction, normal
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direction, normal
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integer(pInt) :: &
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integer(pInt) :: &
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ir, & !< index in reduced matrix
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i, & !< index in reduced matrix
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ig, & !< index in full matrix
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j, & !< index in full matrix
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mf, & !< index of my family
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f, & !< index of my family
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ms !< index of my system in current family
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s !< index of my system in current family
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ir = 0_pInt
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i = 0_pInt
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myFamilies: do mf = 1_pInt,size(active,1)
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activeFamilies: do f = 1_pInt,size(active,1)
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mySystems: do ms = 1_pInt,active(mf)
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activeSystems: do s = 1_pInt,active(f)
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ir = ir + 1_pInt
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i = i + 1_pInt
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ig = sum(system(:,1:mf-1))+ms
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j = sum(maximum(1:f-1))+s
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select case(trim(structure))
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select case(trim(structure))
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case ('fcc','bcc')
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case ('fcc','bcc')
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direction = real(system(1:3,ig),pReal)
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direction = real(system(1:3,j),pReal)
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normal = real(system(4:6,ig),pReal)
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normal = real(system(4:6,j),pReal)
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case ('hex')
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case ('hex')
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! direction [uvtw]->[3u/2 (u+2v)*sqrt(3)/2 w*(c/a)])
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! direction [uvtw]->[3u/2 (u+2v)*sqrt(3)/2 w*(c/a)])
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direction = [ real(system(1,ig),pReal)*1.5_pReal, &
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direction = [ real(system(1,j),pReal)*1.5_pReal, &
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(real(system(1,ig),pReal)+2.0_pReal*real(system(2,ig),pReal))*sqrt(0.75_pReal), &
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(real(system(1,j),pReal)+2.0_pReal*real(system(2,j),pReal))*sqrt(0.75_pReal), &
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real(system(4,ig),pReal)*CoverA ]
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real(system(4,j),pReal)*CoverA ]
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! plane (hkil)->(h (h+2k)/sqrt(3) l/(c/a))
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! plane (hkil)->(h (h+2k)/sqrt(3) l/(c/a))
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normal = [ real(system(5,ig),pReal), &
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normal = [ real(system(5,j),pReal), &
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(real(system(5,ig),pReal)+2.0_pReal*real(system(6,ig),pReal))/ sqrt(3.0_pReal), &
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(real(system(5,j),pReal)+2.0_pReal*real(system(6,j),pReal))/ sqrt(3.0_pReal), &
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real(system(8,ig),pReal)/CoverA ]
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real(system(8,j),pReal)/CoverA ]
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case ('bct')
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case ('bct')
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direction = [real(system(1:2,ig),pReal),real(system(3,ig),pReal)*CoverA]
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direction = [real(system(1:2,j),pReal),real(system(3,i),pReal)*CoverA]
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normal = [real(system(4:5,ig),pReal),real(system(6,ig),pReal)/CoverA]
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normal = [real(system(4:5,j),pReal),real(system(6,i),pReal)/CoverA]
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end select
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end select
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buildCoordinateSystem(1:3,1,ir) = direction/norm2(direction)
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buildCoordinateSystem(1:3,1,i) = direction/norm2(direction)
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buildCoordinateSystem(1:3,2,ir) = normal/norm2(normal)
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buildCoordinateSystem(1:3,2,i) = normal/norm2(normal)
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buildCoordinateSystem(1:3,3,ir) = math_crossproduct(direction,normal)
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buildCoordinateSystem(1:3,3,i) = math_crossproduct(direction,normal)
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enddo mySystems
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enddo activeSystems
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enddo myFamilies
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enddo activeFamilies
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end function buildCoordinateSystem
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end function buildCoordinateSystem
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