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Cleaner way of calculating the Bain strain

This commit is contained in:
Su Leen Wong 2014-09-01 10:47:48 +00:00
parent 565e703f49
commit 5f1e49c053
1 changed files with 27 additions and 23 deletions
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50
code/lattice.f90
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@ -217,12 +217,21 @@ module lattice
0.0, 1.0, 0.0, -10.26 &
],pReal),[ 4_pInt,LATTICE_fcc_Ntrans])
integer(pInt), dimension(LATTICE_fcc_Ntrans), parameter, private :: &
integer(pInt), dimension(9,LATTICE_fcc_Ntrans), parameter, private :: &
LATTICE_fcc_bainVariant = reshape(int( [&
1, 1, 1, 1, &
2, 2, 2, 2, &
3, 3, 3, 3 &
],pInt),[LATTICE_fcc_Ntrans])
1, 0, 0, 0, 1, 0, 0, 0, 1, &
1, 0, 0, 0, 1, 0, 0, 0, 1, &
1, 0, 0, 0, 1, 0, 0, 0, 1, &
1, 0, 0, 0, 1, 0, 0, 0, 1, &
0, 1, 0, 1, 0, 0, 0, 0, 1, &
0, 1, 0, 1, 0, 0, 0, 0, 1, &
0, 1, 0, 1, 0, 0, 0, 0, 1, &
0, 1, 0, 1, 0, 0, 0, 0, 1, &
0, 0, 1, 1, 0, 0, 0, 1, 0, &
0, 0, 1, 1, 0, 0, 0, 1, 0, &
0, 0, 1, 1, 0, 0, 0, 1, 0, &
0, 0, 1, 1, 0, 0, 0, 1, 0 &
],pInt),[ 9_pInt, LATTICE_fcc_Ntrans])
real(pReal), dimension(4,LATTICE_fcc_Ntrans), parameter, private :: &
LATTICE_fcc_bainRot = reshape(real( [&
@ -1137,11 +1146,9 @@ subroutine lattice_initializeStructure(myPhase,CoverA,aA,aM,cM)
real(pReal), dimension(lattice_maxNtwin) :: &
ts
real(pReal), dimension(3,lattice_maxNtrans) :: &
rtr, rb
rtr, rb, xb, yb, zb
real(pReal), dimension(lattice_maxNtrans) :: &
atr, ab
real(pReal), dimension(3,3,3) :: &
bainstr
real(pReal), dimension(3,3,lattice_maxNtrans) :: &
ub
integer(pInt) :: &
@ -1193,19 +1200,16 @@ subroutine lattice_initializeStructure(myPhase,CoverA,aA,aM,cM)
rb(1:3,i) = lattice_fcc_bainRot(1:3,i)
ab(i) = lattice_fcc_bainRot(4,i)
bainstr = 0.0_pReal
xb(1:3,i) = LATTICE_fcc_bainVariant(1:3,i)
yb(1:3,i) = LATTICE_fcc_bainVariant(4:6,i)
zb(1:3,i) = LATTICE_fcc_bainVariant(7:9,i)
ub(1:3,1:3,i) = 0.0_pReal
if ((aA > 0.0_pReal) .and. (aM > 0.0_pReal) .and. (cM == 0.0_pReal)) then
bainstr(1,1,1) = aM/aA ! 3 Bain strain variants for fcc to bcc transformation
bainstr(2,2,1) = sqrt(2.0_pReal)*aM/aA
bainstr(3,3,1) = sqrt(2.0_pReal)*aM/aA
bainstr(1,1,2) = sqrt(2.0_pReal)*aM/aA
bainstr(2,2,2) = aM/aA
bainstr(3,3,2) = sqrt(2.0_pReal)*aM/aA
bainstr(1,1,3) = sqrt(2.0_pReal)*aM/aA
bainstr(2,2,3) = sqrt(2.0_pReal)*aM/aA
bainstr(3,3,3) = aM/aA
ub(1:3,1:3,i) = (aM/aA)*math_tensorproduct(xb(1:3,i), xb(1:3,i)) + &
sqrt(2.0_pReal)*(aM/aA)*math_tensorproduct(yb(1:3,i), yb(1:3,i)) + &
sqrt(2.0_pReal)*(aM/aA)*math_tensorproduct(zb(1:3,i), zb(1:3,i))
endif
ub(1:3,1:3,i) = bainstr(1:3,1:3,LATTICE_fcc_bainVariant(i)) ! Pitsch OR
enddo
lattice_NslipSystem(1:lattice_maxNslipFamily,myPhase) = lattice_fcc_NslipSystem
@ -1348,10 +1352,10 @@ subroutine lattice_initializeStructure(myPhase,CoverA,aA,aM,cM)
call IO_error(301_pInt,myPhase,ext_msg = 'dilatational twin Schmid matrix')
enddo
do i = 1_pInt,myNtrans
lattice_Rtrans(1:3,1:3,i,myPhase) = math_axisAngleToR(rtr(1:3,i),atr(i)*INRAD)
lattice_Utrans(1:3,1:3,i,myPhase) = ub(1:3,1:3,i)
lattice_Btrans(1:3,1:3,i,myPhase) = math_axisAngleToR(rb(1:3,i),ab(i)*INRAD)
lattice_Qtrans(1:3,1:3,i,myPhase) = math_mul33x33(lattice_Rtrans(1:3,1:3,i,myPhase), &
lattice_Rtrans(1:3,1:3,i,myPhase) = math_axisAngleToR(rtr(1:3,i),atr(i)*INRAD)
lattice_Utrans(1:3,1:3,i,myPhase) = ub(1:3,1:3,i)
lattice_Btrans(1:3,1:3,i,myPhase) = math_axisAngleToR(rb(1:3,i),ab(i)*INRAD)
lattice_Qtrans(1:3,1:3,i,myPhase) = math_mul33x33(lattice_Rtrans(1:3,1:3,i,myPhase), &
lattice_Btrans(1:3,1:3,i,myPhase))
lattice_NItrans(1:3,1:3,i,myPhase) = math_mul33x33(lattice_Rtrans(1:3,1:3,i,myPhase), &
lattice_Utrans(1:3,1:3,i,myPhase)) - math_identity2nd(3)