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Simplified tangent calculation, thx to Karo

This commit is contained in:
Martin Diehl 2019-03-18 23:11:28 +01:00
parent f9e47a94aa
commit fc997554ba
2 changed files with 60 additions and 85 deletions
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2
PRIVATE

@ -1 +1 @@
Subproject commit c79dc5f1be75f90b0638c230d56c962bfd3b2474 Subproject commit 5272b99b734600fbd1538b32fbcbbbb5e3dbcd30

143
src/plastic_disloUCLA.f90
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@ -39,7 +39,7 @@ module plastic_disloUCLA
D0, & !< prefactor for self-diffusion coefficient D0, & !< prefactor for self-diffusion coefficient
Qsd !< activation energy for dislocation climb Qsd !< activation energy for dislocation climb
real(pReal), dimension(:), allocatable :: & real(pReal), dimension(:), allocatable :: &
rho0, & !< initial edge dislocation density rho_mob_0, & !< initial edge dislocation density
rhoDip0, & !< initial edge dipole density rhoDip0, & !< initial edge dipole density
burgers, & !< absolute length of burgers vector [m] burgers, & !< absolute length of burgers vector [m]
nonSchmidCoeff, & nonSchmidCoeff, &
@ -66,7 +66,7 @@ module plastic_disloUCLA
nonSchmid_neg nonSchmid_neg
integer :: & integer :: &
totalNslip !< total number of active slip system totalNslip !< total number of active slip system
integer, dimension(:), allocatable, :: & integer, dimension(:), allocatable :: &
Nslip !< number of active slip systems for each family Nslip !< number of active slip systems for each family
integer(kind(undefined_ID)), dimension(:),allocatable :: & integer(kind(undefined_ID)), dimension(:),allocatable :: &
outputID !< ID of each post result output outputID !< ID of each post result output
@ -76,8 +76,8 @@ module plastic_disloUCLA
type, private :: tDisloUCLAState type, private :: tDisloUCLAState
real(pReal), dimension(:,:), pointer :: & real(pReal), dimension(:,:), pointer :: &
rhoEdge, & rho_mob, &
rhoEdgeDip, & rho_dip, &
gamma_sl gamma_sl
end type tDisloUCLAState end type tDisloUCLAState
@ -217,7 +217,7 @@ subroutine plastic_disloUCLA_init()
prm%forestProjectionEdge = lattice_forestProjection(prm%Nslip,config%getString('lattice_structure'),& prm%forestProjectionEdge = lattice_forestProjection(prm%Nslip,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal)) config%getFloat('c/a',defaultVal=0.0_pReal))
prm%rho0 = config%getFloats('rhoedge0', requiredSize=size(prm%Nslip)) prm%rho_mob_0 = config%getFloats('rhoedge0', requiredSize=size(prm%Nslip))
prm%rhoDip0 = config%getFloats('rhoedgedip0', requiredSize=size(prm%Nslip)) prm%rhoDip0 = config%getFloats('rhoedgedip0', requiredSize=size(prm%Nslip))
prm%v0 = config%getFloats('v0', requiredSize=size(prm%Nslip)) prm%v0 = config%getFloats('v0', requiredSize=size(prm%Nslip))
prm%burgers = config%getFloats('slipburgers', requiredSize=size(prm%Nslip)) prm%burgers = config%getFloats('slipburgers', requiredSize=size(prm%Nslip))
@ -243,7 +243,7 @@ subroutine plastic_disloUCLA_init()
prm%dipoleformation = config%getFloat('dipoleformationfactor') > 0.0_pReal !should be on by default, ToDo: change to /key/-type key prm%dipoleformation = config%getFloat('dipoleformationfactor') > 0.0_pReal !should be on by default, ToDo: change to /key/-type key
! expand: family => system ! expand: family => system
prm%rho0 = math_expand(prm%rho0, prm%Nslip) prm%rho_mob_0 = math_expand(prm%rho_mob_0, prm%Nslip)
prm%rhoDip0 = math_expand(prm%rhoDip0, prm%Nslip) prm%rhoDip0 = math_expand(prm%rhoDip0, prm%Nslip)
prm%q = math_expand(prm%q, prm%Nslip) prm%q = math_expand(prm%q, prm%Nslip)
prm%p = math_expand(prm%p, prm%Nslip) prm%p = math_expand(prm%p, prm%Nslip)
@ -264,7 +264,7 @@ subroutine plastic_disloUCLA_init()
! sanity checks ! sanity checks
if ( prm%D0 <= 0.0_pReal) extmsg = trim(extmsg)//' d0' if ( prm%D0 <= 0.0_pReal) extmsg = trim(extmsg)//' d0'
if ( prm%Qsd <= 0.0_pReal) extmsg = trim(extmsg)//' qsd' if ( prm%Qsd <= 0.0_pReal) extmsg = trim(extmsg)//' qsd'
if (any(prm%rho0 < 0.0_pReal)) extmsg = trim(extmsg)//' rhoedge0' if (any(prm%rho_mob_0 < 0.0_pReal)) extmsg = trim(extmsg)//' rhoedge0'
if (any(prm%rhoDip0 < 0.0_pReal)) extmsg = trim(extmsg)//' rhoedgedip0' if (any(prm%rhoDip0 < 0.0_pReal)) extmsg = trim(extmsg)//' rhoedgedip0'
if (any(prm%v0 < 0.0_pReal)) extmsg = trim(extmsg)//' v0' if (any(prm%v0 < 0.0_pReal)) extmsg = trim(extmsg)//' v0'
if (any(prm%burgers <= 0.0_pReal)) extmsg = trim(extmsg)//' slipburgers' if (any(prm%burgers <= 0.0_pReal)) extmsg = trim(extmsg)//' slipburgers'
@ -274,7 +274,7 @@ subroutine plastic_disloUCLA_init()
if (any(prm%atomicVolume <= 0.0_pReal)) extmsg = trim(extmsg)//' catomicvolume or slipburgers' if (any(prm%atomicVolume <= 0.0_pReal)) extmsg = trim(extmsg)//' catomicvolume or slipburgers'
else slipActive else slipActive
allocate(prm%rho0(0)) allocate(prm%rho_mob_0(0))
allocate(prm%rhoDip0(0)) allocate(prm%rhoDip0(0))
endif slipActive endif slipActive
@ -328,16 +328,16 @@ subroutine plastic_disloUCLA_init()
! locally defined state aliases and initialization of state0 and aTolState ! locally defined state aliases and initialization of state0 and aTolState
startIndex = 1 startIndex = 1
endIndex = prm%totalNslip endIndex = prm%totalNslip
stt%rhoEdge=>plasticState(p)%state(startIndex:endIndex,:) stt%rho_mob=>plasticState(p)%state(startIndex:endIndex,:)
stt%rhoEdge= spread(prm%rho0,2,NipcMyPhase) stt%rho_mob= spread(prm%rho_mob_0,2,NipcMyPhase)
dot%rhoEdge=>plasticState(p)%dotState(startIndex:endIndex,:) dot%rho_mob=>plasticState(p)%dotState(startIndex:endIndex,:)
plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolRho plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolRho
startIndex = endIndex + 1 startIndex = endIndex + 1
endIndex = endIndex + prm%totalNslip endIndex = endIndex + prm%totalNslip
stt%rhoEdgeDip=>plasticState(p)%state(startIndex:endIndex,:) stt%rho_dip=>plasticState(p)%state(startIndex:endIndex,:)
stt%rhoEdgeDip= spread(prm%rhoDip0,2,NipcMyPhase) stt%rho_dip= spread(prm%rhoDip0,2,NipcMyPhase)
dot%rhoEdgeDip=>plasticState(p)%dotState(startIndex:endIndex,:) dot%rho_dip=>plasticState(p)%dotState(startIndex:endIndex,:)
plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolRho plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolRho
startIndex = endIndex + 1 startIndex = endIndex + 1
@ -451,19 +451,19 @@ subroutine plastic_disloUCLA_dotState(Mp,Temperature,instance,of)
EdgeDipDistance = math_clip((3.0_pReal*prm%mu*prm%burgers)/(16.0_pReal*PI*abs(tau_pos)), & EdgeDipDistance = math_clip((3.0_pReal*prm%mu*prm%burgers)/(16.0_pReal*PI*abs(tau_pos)), &
prm%minDipDistance, & ! lower limit prm%minDipDistance, & ! lower limit
dst%mfp(:,of)) ! upper limit dst%mfp(:,of)) ! upper limit
DotRhoDipFormation = merge(((2.0_pReal*EdgeDipDistance)/prm%burgers)* stt%rhoEdge(:,of)*abs(dot%gamma_sl(:,of)), & ! ToDo: ignore region of spontaneous annihilation DotRhoDipFormation = merge(((2.0_pReal*EdgeDipDistance)/prm%burgers)* stt%rho_mob(:,of)*abs(dot%gamma_sl(:,of)), & ! ToDo: ignore region of spontaneous annihilation
0.0_pReal, & 0.0_pReal, &
prm%dipoleformation) prm%dipoleformation)
ClimbVelocity = (3.0_pReal*prm%mu*VacancyDiffusion*prm%atomicVolume/(2.0_pReal*pi*kB*Temperature)) & ClimbVelocity = (3.0_pReal*prm%mu*VacancyDiffusion*prm%atomicVolume/(2.0_pReal*pi*kB*Temperature)) &
* (1.0_pReal/(EdgeDipDistance+prm%minDipDistance)) * (1.0_pReal/(EdgeDipDistance+prm%minDipDistance))
DotRhoEdgeDipClimb = (4.0_pReal*ClimbVelocity*stt%rhoEdgeDip(:,of))/(EdgeDipDistance-prm%minDipDistance) ! ToDo: Discuss with Franz: Stress dependency? DotRhoEdgeDipClimb = (4.0_pReal*ClimbVelocity*stt%rho_dip(:,of))/(EdgeDipDistance-prm%minDipDistance) ! ToDo: Discuss with Franz: Stress dependency?
end where end where
dot%rhoEdge(:,of) = abs(dot%gamma_sl(:,of))/(prm%burgers*dst%mfp(:,of)) & ! multiplication dot%rho_mob(:,of) = abs(dot%gamma_sl(:,of))/(prm%burgers*dst%mfp(:,of)) & ! multiplication
- DotRhoDipFormation & - DotRhoDipFormation &
- (2.0_pReal*prm%minDipDistance)/prm%burgers*stt%rhoEdge(:,of)*abs(dot%gamma_sl(:,of)) !* Spontaneous annihilation of 2 single edge dislocations - (2.0_pReal*prm%minDipDistance)/prm%burgers*stt%rho_mob(:,of)*abs(dot%gamma_sl(:,of)) !* Spontaneous annihilation of 2 single edge dislocations
dot%rhoEdgeDip(:,of) = DotRhoDipFormation & dot%rho_dip(:,of) = DotRhoDipFormation &
- (2.0_pReal*prm%minDipDistance)/prm%burgers*stt%rhoEdgeDip(:,of)*abs(dot%gamma_sl(:,of)) & !* Spontaneous annihilation of a single edge dislocation with a dipole constituent - (2.0_pReal*prm%minDipDistance)/prm%burgers*stt%rho_dip(:,of)*abs(dot%gamma_sl(:,of)) & !* Spontaneous annihilation of a single edge dislocation with a dipole constituent
- DotRhoEdgeDipClimb - DotRhoEdgeDipClimb
end associate end associate
@ -487,10 +487,10 @@ subroutine plastic_disloUCLA_dependentState(instance,of)
associate(prm => param(instance), stt => state(instance),dst => dependentState(instance)) associate(prm => param(instance), stt => state(instance),dst => dependentState(instance))
forall (i = 1:prm%totalNslip) forall (i = 1:prm%totalNslip)
dst%dislocationSpacing(i,of) = sqrt(dot_product(stt%rhoEdge(:,of)+stt%rhoEdgeDip(:,of), & dst%dislocationSpacing(i,of) = sqrt(dot_product(stt%rho_mob(:,of)+stt%rho_dip(:,of), &
prm%forestProjectionEdge(:,i))) prm%forestProjectionEdge(:,i)))
dst%threshold_stress(i,of) = prm%mu*prm%burgers(i) & dst%threshold_stress(i,of) = prm%mu*prm%burgers(i) &
* sqrt(dot_product(stt%rhoEdge(:,of)+stt%rhoEdgeDip(:,of), & * sqrt(dot_product(stt%rho_mob(:,of)+stt%rho_dip(:,of), &
prm%interaction_SlipSlip(:,i))) prm%interaction_SlipSlip(:,i)))
end forall end forall
@ -537,9 +537,9 @@ function plastic_disloUCLA_postResults(Mp,Temperature,instance,of) result(postRe
select case(prm%outputID(o)) select case(prm%outputID(o))
case (rho_ID) case (rho_ID)
postResults(c+1:c+prm%totalNslip) = stt%rhoEdge(1:prm%totalNslip,of) postResults(c+1:c+prm%totalNslip) = stt%rho_mob(1:prm%totalNslip,of)
case (rhoDip_ID) case (rhoDip_ID)
postResults(c+1:c+prm%totalNslip) = stt%rhoEdgeDip(1:prm%totalNslip,of) postResults(c+1:c+prm%totalNslip) = stt%rho_dip(1:prm%totalNslip,of)
case (shearrate_ID) case (shearrate_ID)
call kinetics(Mp,Temperature,instance,of,gdot_pos,gdot_neg) call kinetics(Mp,Temperature,instance,of,gdot_pos,gdot_neg)
postResults(c+1:c+prm%totalNslip) = gdot_pos + gdot_neg postResults(c+1:c+prm%totalNslip) = gdot_pos + gdot_neg
@ -595,7 +595,7 @@ end subroutine plastic_disloUCLA_results
! have the optional arguments at the end ! have the optional arguments at the end
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
pure subroutine kinetics(Mp,Temperature,instance,of, & pure subroutine kinetics(Mp,Temperature,instance,of, &
gdot_pos,gdot_neg,dgdot_dtau_pos,dgdot_dtau_neg,tau_pos1,tau_neg1) gamma_pos,gamma_neg,dgamma_dtau_pos,dgamma_dtau_neg,tau_pos1,tau_neg1)
use prec, only: & use prec, only: &
tol_math_check, & tol_math_check, &
dEq, dNeq0 dEq, dNeq0
@ -613,11 +613,11 @@ pure subroutine kinetics(Mp,Temperature,instance,of, &
of of
real(pReal), intent(out), dimension(param(instance)%totalNslip) :: & real(pReal), intent(out), dimension(param(instance)%totalNslip) :: &
gdot_pos, & gamma_pos, &
gdot_neg gamma_neg
real(pReal), intent(out), optional, dimension(param(instance)%totalNslip) :: & real(pReal), intent(out), optional, dimension(param(instance)%totalNslip) :: &
dgdot_dtau_pos, & dgamma_dtau_pos, &
dgdot_dtau_neg, & dgamma_dtau_neg, &
tau_pos1, & tau_pos1, &
tau_neg1 tau_neg1
real(pReal), dimension(param(instance)%totalNslip) :: & real(pReal), dimension(param(instance)%totalNslip) :: &
@ -625,6 +625,7 @@ pure subroutine kinetics(Mp,Temperature,instance,of, &
StressRatio_p,StressRatio_pminus1, & StressRatio_p,StressRatio_pminus1, &
dvel, vel, & dvel, vel, &
tau_pos,tau_neg, & tau_pos,tau_neg, &
t_n, t_k, dtk,dtn, &
needsGoodName ! ToDo: @Karo: any idea? needsGoodName ! ToDo: @Karo: any idea?
integer :: j integer :: j
@ -640,7 +641,7 @@ pure subroutine kinetics(Mp,Temperature,instance,of, &
if (present(tau_neg1)) tau_neg1 = tau_neg if (present(tau_neg1)) tau_neg1 = tau_neg
associate(BoltzmannRatio => prm%H0kp/(kB*Temperature), & associate(BoltzmannRatio => prm%H0kp/(kB*Temperature), &
DotGamma0 => stt%rhoEdge(:,of)*prm%burgers*prm%v0, & DotGamma0 => stt%rho_mob(:,of)*prm%burgers*prm%v0, &
effectiveLength => dst%mfp(:,of) - prm%w) effectiveLength => dst%mfp(:,of) - prm%w)
significantPositiveTau: where(abs(tau_pos)-dst%threshold_stress(:,of) > tol_math_check) significantPositiveTau: where(abs(tau_pos)-dst%threshold_stress(:,of) > tol_math_check)
@ -648,41 +649,28 @@ pure subroutine kinetics(Mp,Temperature,instance,of, &
StressRatio_p = StressRatio** prm%p StressRatio_p = StressRatio** prm%p
StressRatio_pminus1 = StressRatio**(prm%p-1.0_pReal) StressRatio_pminus1 = StressRatio**(prm%p-1.0_pReal)
needsGoodName = exp(-BoltzmannRatio*(1-StressRatio_p) ** prm%q) needsGoodName = exp(-BoltzmannRatio*(1-StressRatio_p) ** prm%q)
t_n = prm%burgers/(needsGoodName*prm%omega*effectiveLength)
t_k = effectiveLength * prm%B /(2.0_pReal*prm%burgers*tau_pos) ! our definition of tk is different with the one in dislotwin
vel = 2.0_pReal*prm%burgers * prm%kink_height * prm%omega & vel = prm%kink_height/(t_n + t_k)
* effectiveLength * tau_pos * needsGoodName &
/ ( 2.0_pReal*(prm%burgers**2.0_pReal)*tau_pos &
+ prm%omega * prm%B * effectiveLength**2.0_pReal* needsGoodName &
)
gdot_pos = DotGamma0 * sign(vel,tau_pos) * 0.5_pReal gamma_pos = DotGamma0 * sign(vel,tau_pos) * 0.5_pReal
else where significantPositiveTau else where significantPositiveTau
gdot_pos = 0.0_pReal gamma_pos = 0.0_pReal
end where significantPositiveTau end where significantPositiveTau
if (present(dgdot_dtau_pos)) then if (present(dgamma_dtau_pos)) then
significantPositiveTau2: where(abs(tau_pos)-dst%threshold_stress(:,of) > tol_math_check) significantPositiveTau2: where(abs(tau_pos)-dst%threshold_stress(:,of) > tol_math_check)
dvel = 2.0_pReal*prm%burgers * prm%kink_height * prm%omega* effectiveLength & dtn = t_n * BoltzmannRatio * prm%p * prm%q * (1.0_pReal-StressRatio_p)**(prm%q - 1.0_pReal) &
* ( & * (StressRatio)**(prm%p - 1.0_pReal) / prm%tau0
(needsGoodName + tau_pos * abs(needsGoodName)*BoltzmannRatio*prm%p & dtk = t_k / tau_pos
* prm%q/prm%tau0 &
* StressRatio_pminus1*(1-StressRatio_p)**(prm%q-1.0_pReal) & dvel = prm%kink_height * (dtk + dtn) / (t_n + t_k)**2.0_pReal
) &
* ( 2.0_pReal*(prm%burgers**2.0_pReal)*tau_pos &
+ prm%omega * prm%B* effectiveLength **2.0_pReal* needsGoodName &
) &
- tau_pos * needsGoodName * (2.0_pReal*prm%burgers**2.0_pReal &
+ prm%omega * prm%B *effectiveLength **2.0_pReal&
* (abs(needsGoodName)*BoltzmannRatio*prm%p *prm%q/prm%tau0 &
*StressRatio_pminus1*(1-StressRatio_p)**(prm%q-1.0_pReal) )&
) &
) &
/(2.0_pReal*prm%burgers**2.0_pReal*tau_pos &
+ prm%omega * prm%B* effectiveLength**2.0_pReal* needsGoodName )**2.0_pReal
dgdot_dtau_pos = DotGamma0 * dvel* 0.5_pReal dgamma_dtau_pos = DotGamma0 * dvel* 0.5_pReal
else where significantPositiveTau2 else where significantPositiveTau2
dgdot_dtau_pos = 0.0_pReal dgamma_dtau_pos = 0.0_pReal
end where significantPositiveTau2 end where significantPositiveTau2
endif endif
@ -692,40 +680,27 @@ pure subroutine kinetics(Mp,Temperature,instance,of, &
StressRatio_pminus1 = StressRatio**(prm%p-1.0_pReal) StressRatio_pminus1 = StressRatio**(prm%p-1.0_pReal)
needsGoodName = exp(-BoltzmannRatio*(1-StressRatio_p) ** prm%q) needsGoodName = exp(-BoltzmannRatio*(1-StressRatio_p) ** prm%q)
vel = 2.0_pReal*prm%burgers * prm%kink_height * prm%omega & t_n = prm%burgers/(needsGoodName*prm%omega*effectiveLength)
* effectiveLength * tau_neg * needsGoodName & t_k = effectiveLength * prm%B /(2.0_pReal*prm%burgers*tau_pos) ! our definition of tk is different with the one in dislotwin
/ ( 2.0_pReal*(prm%burgers**2.0_pReal)*tau_neg &
+ prm%omega * prm%B * effectiveLength**2.0_pReal* needsGoodName &
)
gdot_neg = DotGamma0 * sign(vel,tau_neg) * 0.5_pReal vel = prm%kink_height/(t_n + t_k)
gamma_neg = DotGamma0 * sign(vel,tau_neg) * 0.5_pReal
else where significantNegativeTau else where significantNegativeTau
gdot_neg = 0.0_pReal gamma_neg = 0.0_pReal
end where significantNegativeTau end where significantNegativeTau
if (present(dgdot_dtau_neg)) then if (present(dgamma_dtau_neg)) then
significantNegativeTau2: where(abs(tau_neg)-dst%threshold_stress(:,of) > tol_math_check) significantNegativeTau2: where(abs(tau_neg)-dst%threshold_stress(:,of) > tol_math_check)
dvel = 2.0_pReal*prm%burgers * prm%kink_height * prm%omega* effectiveLength & dtn = t_n * BoltzmannRatio * prm%p * prm%q * (1.0_pReal-StressRatio_p)**(prm%q - 1.0_pReal) &
* ( & * (StressRatio)**(prm%p - 1.0_pReal) / prm%tau0
(needsGoodName + tau_neg * abs(needsGoodName)*BoltzmannRatio*prm%p & dtk = t_k / tau_pos
* prm%q/prm%tau0 &
* StressRatio_pminus1*(1-StressRatio_p)**(prm%q-1.0_pReal) & dvel = prm%kink_height * (dtk + dtn) / (t_n + t_k)**2.0_pReal
) &
* ( 2.0_pReal*(prm%burgers**2.0_pReal)*tau_neg &
+ prm%omega * prm%B* effectiveLength **2.0_pReal* needsGoodName &
) &
- tau_neg * needsGoodName * (2.0_pReal*prm%burgers**2.0_pReal &
+ prm%omega * prm%B *effectiveLength **2.0_pReal&
* (abs(needsGoodName)*BoltzmannRatio*prm%p *prm%q/prm%tau0 &
*StressRatio_pminus1*(1-StressRatio_p)**(prm%q-1.0_pReal) )&
) &
) &
/(2.0_pReal*prm%burgers**2.0_pReal*tau_neg &
+ prm%omega * prm%B* effectiveLength**2.0_pReal* needsGoodName )**2.0_pReal
dgdot_dtau_neg = DotGamma0 * dvel * 0.5_pReal dgamma_dtau_neg = DotGamma0 * dvel * 0.5_pReal
else where significantNegativeTau2 else where significantNegativeTau2
dgdot_dtau_neg = 0.0_pReal dgamma_dtau_neg = 0.0_pReal
end where significantNegativeTau2 end where significantNegativeTau2
end if end if
end associate end associate