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Copy pathpfdd_serial_bimetalinterface_nofourn.c
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pfdd_serial_bimetalinterface_nofourn.c
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/*
* xtal.c
* energy
*
* Created by marisol on 11/17/08.
* Copyright 2008 Purdue. All rights reserved.
*
*/
//1000 timesteps not converging for CDv 0.2.(esp sigma 33, very large overall) trying larger NT 5000
#include<math.h>
#include<stdio.h>
#include<stdlib.h>
#include<time.h>
#define MT 1 //Material type: 1 - isotropic; 2 - cubic
#define NMAT 2 //number of materials, each with defined grain orientation: 1 - homogeneous
#define N1 64 //N1 dimension
#define N2 2 //N2 dimension
#define N3 64//32 //N3 dimension
#define NS1 2 //4 /*# of slip systems for each material. 12 number of slip systems for FCC */
#define NS (NS1*NMAT) //total number of slip systems for all materials
#define NV 9 /*number of virtual strain systems*/
#define NSV (NS+NV)
#define ND 3 //3-dimensional
#define NTD 0//300//100 //4 //0 doesn't evolve dislocations
#define NT (1000+NTD)
#define NP 1//21//201
#define NP2 1
#define pi 3.141592654
long lrint(double);
void fourn(float *, int nn[4], int, int); //Fourier Transform
void CoFactor(double **a,int n,double **b);
void Transpose(double **a,int n); //Matrix Transpose?
double Determinant(double **a,int n); //Matrix Determinant?
void v2matsig(double sig[6], double sig2[ND][ND]);
int Indmat2v(int i, int j);
void Indv2mat(int i, int ind[2]);
float minimum(float a[9]);
float maximum(float a[9]);
int main(void){
int i, j, k, l, m, n, ksym, it, it_plastic, it_countint,itp, itp2, is,is2,id, ka, kb, nb, na, nsa, iis, nf[4],na0, na1, na2, nsize, k1, k2, k3, nfreq, vflag, choice,checkpevolv,countgamma,checkpass,plastic_max;
int * pcountgamma;
int t_bwvirtualpf,border,ppoint_x,ppoint_y,ppoint_z,it_checkEbarrier;
int checkvirtual;
int isa, isb;
int nad1, nad2, psys ;
double eps[NS][ND][ND],sigma[N1][N2][N3][ND][ND],epsv[NV][ND][ND],q[N1][N2][N3], avesigma[ND][ND], avepsd[ND][ND], avepst[N1][N2][N3][ND][ND], aveps[ND][ND];
double xn[NS][ND], xb[NS][ND], tau[N1][N2][N3][NS], rho2[NS],interface_n[ND],slipdirection[ND];
double *fx, *fy, *fz, *slr, *sli, *xi, *xi_sum, *xi_bc, *sigmal, *penetrationstress,*penetrationstress2;
float *data, *data2,*datag, *databeta, *dataeps, *dataepsd, *datasigma, *sigmav;
double *f, *r;
double L, d1, d2, d3, dt, size,size3,ir,beta2;
double C11, C12, C44, S11, S12, S44, CD2[NS], CDv,Asf2[NS],b2[NS],dslip2[NS], b, dslip, mu, young, nu,ll, mup, gs,gs3,a_f,a_s,d_f,d_s, D00, D11,D10,D01,lam1,lam2,stressthreshold;
double *BB;
double *FF;
double *DD;
double *GG;
double *FFv;
int ic1, ic2, ic3, ic4;
int Rv,sizexi,sizexi_bc,countenergy,countstrain;
double setobs, setsigma, sigstep, gamma, gamma1[NS], testeps, gammalast;
float uq1, uq2,energy_in,energy_last,energy_in2,energy_in3,energy_in4,energy_intotal,strain_average,strain_last,energy_Residual,energy_intotal_z[25];
int flagp=0;
double theta1[NMAT][ND][ND], Cm[NMAT][3], Sm[NMAT][3], KK[NMAT][6][6], *II, AA[NMAT][ND][ND], dS[NMAT][6][6]; //Cm[0]: C11, Cm[1]: C12, Cm[2]: C44.
int *xi_o, nao, ZLdC[NMAT][6],prop[NMAT][6];
void frec (double *, double *, double *, double, double,double); //frequency subroutine
void setfcc(double xn[NS][ND], double xb[NS][ND]); //set slip systems
void set2D(double xn[NS][ND], double xb[NS][ND]);
void set3D2sys(double xn[NS][ND], double xb[NS][ND]);
void set3D4sys(double xn[NS][ND], double xb[NS][ND]);
void setq(double q[N1][N2][N3]);
void seteps(double eps[NS][ND][ND], double epsv[NV][ND][ND],double xn[NS][ND], double xb[NS][ND],double dslip2[NS], double AA[NMAT][ND][ND],double theta1[NMAT][ND][ND]);
void resolSS(double sigma[N1][N2][N3][ND][ND], double tau[N1][N2][N3][NS], double eps[NS][ND][ND], double *, double *, int *); //Calculate the resolved shear stress
void Bmatrix( double *, double*, double*, double*, double eps[NS][ND][ND], double epsv[NV][ND][ND],
double , double , double , double, double, double, int *); //Interaction matrix
void Fmatrix( double *, double *, double *, double*, double*, double*, double eps[NS][ND][ND], double epsv[NV][ND][ND],
double , double , double , double, double , double, int *,double theta1[NMAT][ND][ND]); /*needs to be called after function Bmatrix*/
float Energy_calculation(double*, double*, double*, double eps[NS][ND][ND], double epsv[NV][ND][ND],double, double, double, float *,double interface_n[ND],int,int ,int);
float ResidualEnergy(double *, double interface_n[ND],int, int, int, double, double, double, double);
void Gmatrix (double *, double, double xb[NS][ND], double xn[NS][ND], double *, double *, double *);
float avestrain(double avepsd[ND][ND], double avepst[N1][N2][N3][ND][ND], double eps[NS][ND][ND], double epsv[NV][ND][ND], double *, int, double sigma[N1][N2][N3][ND][ND], double, double, double, double,float,float *, float *,int,double interface_n[ND],int, int, int);
void strain(float *, float *, float *, double *, double *, double epsv[NV][ND][ND], int nf[4], double, double, double, double, FILE *of3,int, int, double avepst[N1][N2][N3][ND][ND]);
void stress (float *, float *, float *, float *, double *, double eps[NS][ND][ND], double epsv[NV][ND][ND], double, double, double, FILE *of5, int, int, double avesigma[ND][ND],double theta1[NMAT][ND][ND], double slipdirection[ND], double xn[NS][ND],double *,double *,int,int,int,int,int); /*called after function strain*/
void in_virtual_void(int, float *, double *, double *, int *);
void in_virtual_cylinder(float *, double *, double *, int *);
void in_virtual_flat(float *, double *, double *, int *);
void in_virtual_homo(float *, double *, double *);
void in_virtual_cylinvoid(int, float *, double *, double *, int *);
void in_virtual_epitax(int, float *, double *, double *, int *);
void initial(float *, double *, double *, double, int *,int,int,int,int);
void virtualevolv(float *, float *, float *, double *, double *, double *, double, double *, int, int nf[4], double, double, double, double, FILE *, int,int, int, double *, int *, int ZLdC[NMAT][6], int prop[NMAT][6], double dS[NMAT][6][6]);
double plasticevolv(double *,double *,double CD2[NS],float,float *,double Asf2[NS],double tau[N1][N2][N3][NS],double dslip2[NS],float *, float *,double *,int,double,double,double,int);
void interfacevolv(double *, double *, double, double, double, double,double,double,double,int *,int,int,int,int,double, double, double, double * , int *,FILE *);
void calculateD4int(double, double, double Cm[NMAT][3], double theta1[NMAT][ND][ND], double xb[NS][ND], double xn[NS][ND], double interface_n[ND],double *, double *, double *, double *,double *,double *,double *);
int plasticconverge(double,double,int, int * testplastic, int *);
void nrerror(char error_text[]);
void setorient(double theta1[NMAT][ND][ND]);
void Amatrix(double AA[NMAT][ND][ND], double theta1[NMAT][ND][ND]);
void setDorient(int *,double *,double *,int,double interface_n[ND],int,int,int);
void setMat(double Cm[NMAT][3], double Sm[NMAT][3], double b2[NS], double dslip2[NS], double , double, double, double, double);
void dSmat(double Cm[NMAT][3], double Sm[NMAT][3], double AA[NMAT][ND][ND], double KK[NMAT][6][6], double dS[NMAT][6][6], int ZLdC[NMAT][6],int prop[NMAT][6],double theta1[NMAT][ND][ND]);
float Imatrix(double *, double *, double KK[NMAT][6][6], double, double, double, int *,float,double interface_n[ND],int,int,int);
void setstress(double sigma[N1][N2][N3][ND][ND],double a_s, double a_f,double C[NMAT][3],int,int,int,int,double interface_n[ND]);
FILE *of2, *of3, *of4, *of5, *of6, *of7, *ofrho,*ofxi,*ofxi_bc, *ofxi1, *ofxi_bc1,*ofEnergy,*ofFinalXi,*ofFinalXi_w,*ofpfv, *ofpfout, *ofresidual,*ofcheckEbarrier,*ofzEdensity;
/* data is offset by one respect to xi due to offset in fourn
data goes to fft and is repalced by its fft
xi is always in real space and is updated every step*/
sizexi = 2*(NSV)*(N1)*(N2)*(N3);
sizexi_bc = 2*(NSV)*(N1)*(N2)*(N3);
data = malloc((2*(NSV)*(N1)*(N2)*(N3)+1)*sizeof(float));
data2 = malloc((2*(NSV)*(N1)*(N2)*(N3)+1)*sizeof(float));
datag=malloc((2*(NS*N1*N2*N3)+1)*sizeof(float));
databeta = malloc(2*((ND)*(ND)*(N1)*(N2)*(N3)+1)*sizeof(float));
dataeps = malloc(2*((ND)*(ND)*(N1)*(N2)*(N3)+1)*sizeof(float));
dataepsd = malloc(2*((ND)*(ND)*(N1)*(N2)*(N3)+1)*sizeof(float));
datasigma = malloc(2*((ND)*(ND)*(N1)*(N2)*(N3)+1)*sizeof(float));
sigmav = malloc(2*N1*N2*N3*NV*sizeof(float));
xi = malloc(2*(NSV)*(N1)*(N2)*(N3)*sizeof(double));
xi_bc = malloc(2*NSV*N1*N2*N3*sizeof(double));
xi_sum = malloc(2*(N1)*(N2)*(N3)*sizeof(double));
fx = malloc((N1)*(N2)*(N3)*sizeof(double));
fy = malloc((N1)*(N2)*(N3)*sizeof(double));
fz = malloc((N1)*(N2)*(N3)*sizeof(double));
f = malloc((NS)*(N1)*(N2)*(N3)*sizeof(double));
r = malloc((ND)*sizeof(double));
BB = malloc((NS)*(NSV)*(N1)*(N2)*(N3)*sizeof(double));
FF = malloc((NS)*(N1)*(N2)*(N3)*(ND)*(ND)*sizeof(double));
DD = malloc((NSV)*(N1)*(N2)*(N3)*(ND)*(ND)*sizeof(double));
FFv = malloc((NV)*(N1)*(N2)*(N3)*(ND)*(ND)*sizeof(double));
sigmal= malloc((N1)*(N2)*(N3)*(ND)*(ND)*sizeof(double));
GG = malloc((2*(NS)*(NS)*(N1)*(N2)*(N3))*sizeof(double));
xi_o = malloc((N1)*(N2)*(N3)*sizeof(int));
II = malloc((ND)*(ND)*(N1)*(N2)*(N3)*sizeof(double));
penetrationstress = malloc(N2*sizeof(double));// only valid for N2 = 2
penetrationstress2 = malloc(N2*sizeof(double));// only valid for N2 = 2
/* print files */
of2 = fopen("stress-strain.dat","w");
of3 = fopen("strain.dat","w");
of4 = fopen("strain1D.dat","w");
of5 = fopen("stress.dat","w");
of6 = fopen("stress1D.dat","w");
of7 = fopen("virtual_strain.dat","w");
ofrho = fopen("rho.dat","w");
ofEnergy = fopen("checkEnergy.dat","w");
// ofFinalXi = fopen("FinalXi.dat","rb");
ofpfv = fopen("phasefield.dat","w");
ofpfout = fopen("pfout.dat","w");
ofresidual = fopen("residual.dat","w");
ofcheckEbarrier = fopen("checkEbarrier.dat","w");
ofzEdensity = fopen("zE.dat","w");
choice=1; //choice=1 start w/o reading data; choice=2, read in xi and xi_bc.
if((ofxi = fopen("xi.dat","r+")) == NULL){
if((ofxi = fopen("xi.dat","w+")) == NULL){
printf("File could not be opened\n");
exit(1);
}
}
if((ofxi_bc = fopen("xi_bc.dat","r+")) == NULL){
if((ofxi_bc = fopen("xi_bc.dat","w+")) == NULL){
printf("File could not be opened\n");
exit(1);
}
}
if((ofxi1 = fopen("xi1.dat","r+")) == NULL){
if((ofxi1 = fopen("xi1.dat","w+")) == NULL){
printf("File could not be opened\n");
exit(1);
}
}
if((ofxi_bc1 = fopen("xi_bc1.dat","r+")) == NULL){
if((ofxi_bc1 = fopen("xi_bc1.dat","w+")) == NULL){
printf("File could not be opened\n");
exit(1);
}
}
setobs = 0.05;//0.30; //set random obstacle density
setsigma = 0.000;//1.0E-2;//3E-3;//1.5E-1;//1.5E-3;//0.25;//0.3;//0.5/10;//0.7;//0.002;//0.001;//1.0;//0.04;//0.005;//1.0;//0.01; //2.3E-3; //set stress
sigstep = 0.00;//1.0E-2;//0.0002; //set stress increment
gamma = 0.0;
gammalast = 0.0;
uq1=1.0/3.0;
uq2=1.0;
/* set # of time steps between virtualstrain evolve and phase field evolve */
t_bwvirtualpf = 1;
checkvirtual = 0;
border = N3*3/4;
ppoint_x = N1/2;//1 point penetration point on interface
ppoint_y = 0;
ppoint_z = border;
it_checkEbarrier = 0;
plastic_max = 3000;
/* Set material constants for material 0 */
//C11 = 246.5E9; //Ni
//C12 = 147.3E9;
//C44 = 49.6E9;
C11=168.4E9;//Cu
C12=121.4E9;
C44=23.5E9;
//C11=124.0E9;//Ag122.E9;//Ag_Low124.E9;//Ag_High
//C12=93.4E9;//Ag92.E9;//Ag_Low93.4E9;//Ag_High
//C44=15.3E9;//Ag15.E9;//Ag_Low15.3E9;//Ag_High
//C11=192.9E9;//Au186.E9;//Au_Low191.E9;//Au_High
//C12=163.8E9;//Au157.E9;//Au_Low162.E9;//Au_High
//C44=14.55E9;//Au14.5E9;//Au_Low14.5E9;//Au_High
//C11=107.3E9;//Al
//C12=60.9E9;
//C44=23.2E9;
//C11 = 346.7E9; //Pt
//C12 = 250.7E9;
//C44 = 48.E9;
//C11 = 227.1E9; //Pd
//C12 = 176.E9;
//C44 = 25.55E9;
//C11 = 580.E9; //Ir
//C12 = 242.E9;
//C44 = 169.E9;
b = 0.256E-9;
dslip = 1.0;//4.0;//1.0;//N1/4/sqrt(3.0); /* in units of b*/
//a_f = 0.361E-9; //for Cu
a_f = 0.352E-9; //for Ni
//a_f = 0.392E-9; //for Pt
//a_f = 0.408E-9; //for Au
//a_f = 0.405E-9; //for Al
//a_f = 0.409E-9;//for Ag
//a_f = 0.380E-9;//for Rh
//a_f = 0.389E-9;//Pd
//a_f = 0.384E-9;//Ir
a_s = 0.361E-9; //for Cu
//a_s = 0.352E-9; //for Ni
//a_s = 0.392E-9; //for Pt
//a_s = 0.408E-9; //for Au
//a_s = 0.405E-9; //for Al
//a_s = 0.409E-9;//for Ag
//a_s = 0.380E-9;//for Rh
//a_s = 0.389E-9;//Pd
//a_s = 0.384E-9;//Ir
D00 = 0.0;
D11 = 0.0;
D10 = 0.0;
D01 = 0.0;
interface_n[0] = sqrt(3)/3.;//interface_n in global coordinate system
interface_n[1] = 0.0;
interface_n[2] = sqrt(6)/3.;
//slipdirection is not used in simulation
slipdirection[0] = -sqrt(2)/2.;//slipdirection in crystal coordinate system. Usually coincides with burgers vector for edge. Otherwise have both edge and screw component.
slipdirection[1] = 0.0;
slipdirection[2] = sqrt(2)/2.;
checkpass = 1; //mark: check whether the dislocation has enough energy to pass interface
setMat( Cm, Sm, b2, dslip2, C11, C12, C44, b, dslip); //set elastic constants, b2, dslip2 for different materials
if(MT==1){ //isotropic material
C11 = 2.0*C44+C12;
printf("This is an isotropic material.\n");}
else if(MT==2) printf("This is a cubic material.\n"); //cubic material
else{
printf("Material type defined incorrectly. Please select an integer up to 2.\n");
exit(1);
}
mu = C44;//C44-(2.0*C44+C12-C11)/5.0;
ll = C12;//C12-(2.0*C44+C12-C11)/5.0;
mup= C11-C12-2*C44;
young = mu*(3*ll+2*mu)/(ll+mu);
nu = young/2.0/mu-1.0;
S11 = 1./3.*(1/(C11+2*C12) + 2/(C11-C12));
S12 = 1./3.*(1/(C11+2*C12) - 1/(C11-C12));
S44 = 1/C44;
L = (double)(N3);
nf[0]=N1;
nf[1]=N1;
nf[2]=N2;
nf[3]=N3;
nsize = N1*N2*N3;
d1 = 1;//10.0; //in unis of b so Fequencies are normalized
d2 = 1;//10.0;
d3 = 1;//10.0;
gs = b2[0]*d1; /*grid size*/
gs3=gs*gs*gs;
size = L*gs;
size3 = b2[0]*b2[0]*b2[0]*N1*N2*N3*d1*d2*d3;
for(is=0;is<NS;is++){
Asf2[is] = 0.0262;//the constant C in the code is C = Asf * C44 *dslip*b //
}
Asf2[0] = 0.0064659518668288441;
Asf2[1] = 0.0064659518668288441;
Asf2[2] = 0.013307048604153731;
Asf2[3] = 0.013307048604153731;
// for Cu, B = 0.1519499J/m^2, for Ni, B = 0.3127156J/m^2, don't forget normalize by C44
// normalized by C44_Ni, B_cu = 0.003063505420775763, B_ni = 0.0063047508507583193
// normalized by C44_Cu, B_cu = 0.0064659518668288441, B_ni = 0.013307048604153731
// normalized by C44_Au, B_au = 0.0073077793951971436, B_ag = 0.0077033035051546385
// normalized by C44_Ag, B_au = 0.006949554901960784, B_ag = 0.007325690588235293
// normalized by C44_Au, B_au = 0.0073077793951971436, B_al = 0.011566588369596448
// normalized by C44_Al, B_au = 0.0045831116465568297, B_al = 0.0072540457231736353
printf ("core energy C = %lf \n", Asf2[0] * mu * dslip2[0]*b2[0]);
for(is=0;is<NS;is++){
CD2[is] = 0.1;//1.0/100/2;//0.0000001; //1.0; /* dif coefficient*/
}
CDv = 0.00007;//0.2/1000;//1E-2;//2E-4;//0.02;//0.00002;//0.0002;//0.002;//0.2; //0.002; //0.2;//0.00000000002; //0.1; /*kinetic coeff for virtual strain*/
beta2=4E2;
/* Set grain orientations */
setorient(theta1);
/* Set axis transformation matrix */
Amatrix(AA, theta1);
/* Set orientation for the domain */
setDorient(xi_o,&d_f,&d_s,border,interface_n,ppoint_x,ppoint_y,ppoint_z);
/* Set deltaS matrix */
dSmat(Cm, Sm, AA, KK, dS, ZLdC,prop,theta1);
/*Set the slip systems frequency and matrix BB */
//set2D(xn,xb);
set3D2sys(xn,xb);
seteps(eps, epsv, xn, xb, dslip2,AA,theta1);
//mark calculate D coefficients for interface evolve
calculateD4int(a_f, a_s, Cm, theta1, xb, xn, interface_n,&D00, &D01, &D10, &D11,&lam1,&lam2,&stressthreshold);
printf("D00 = %e, D11 = %e, D10 = %e, D01 = %e\n",D00,D11,D10,D01);
printf("Frequencies\n");
frec(fx, fy, fz, d1, d2, d3);
printf("Set interaction matrix\n");
Bmatrix(BB, fx, fy, fz, eps, epsv, d1, d2 , d3, C11, C12, C44, xi_o);
Fmatrix(FF, DD, FFv, fx, fy, fz, eps, epsv, d1, d2 , d3, C11, C12, C44, xi_o,theta1);
Gmatrix (GG, beta2, xb, xn, fx, fy, fz);
if(choice==1){
printf(" Generating initial data\n");
initial( data, xi, xi_bc, setobs, xi_o,border,ppoint_x,ppoint_y,ppoint_z);
}
if(choice==2){
fread(xi,sizeof(double),sizexi,ofxi);
fread(xi_bc,sizeof(double),sizexi_bc,ofxi_bc);
rewind(ofxi);
rewind(ofxi_bc);
for(is=0;is<NSV;is++){
for(i=0;i<N1;i++){
for(j=0;j<N2;j++){
for(k=0;k<N3;k++){
na0 = 2*(k+(j)*N3+(i)*N3*N2+(is)*N1*N2*N3);
na = 2*(k+(j)*N3+(i)*N3*N2);
na1 = na0+1;
nad1 = na0+1;
nad2 = na0+2;
data[nad1] = xi[na0];
data[nad2] = xi[na1];
}
}
}
}
}
setq(q);
printf("start time step \n");
/* time step */
int test_energy[NT], test_strain[NT]; // test for countenergy and countstrain in time step
for (i = 0; i < NT; i++) {
test_energy[i] = 0;
test_strain[i] = 0;
}
int * testplastic; //test for plasticevolv
testplastic = malloc(plastic_max*sizeof(int));
pcountgamma = &countgamma;
//mark setstress
setstress(sigma,a_s,a_f,Cm,border,ppoint_x,ppoint_y,ppoint_z,interface_n);
for(itp2=0;itp2<NP2;itp2++){
/* Applied stress*/
/*
sigma[0][0]=0.0;
sigma[0][1]=0.001;
// if ((it+itp*NT)<20) sigma[0][2]=0.000;
// else sigma[0][2]=setsigma + itp*sigstep;//0.000;
sigma[0][2]=0.000;
sigma[1][0]=sigma[0][1];
sigma[1][1]=0.000;//setsigma + itp2*sigstep;//setsigma;//0.0;//setsigma + itp*sigstep;//0.000;
sigma[1][2]=0.0;//setsigma + itp2*sigstep;//0.0;//setsigma + itp*sigstep; //0.0001;
sigma[2][0]=sigma[0][2];
sigma[2][1]=sigma[1][2];
sigma[2][2]=setsigma + itp*sigstep;
*/
resolSS(sigma,tau, eps, xi_bc, sigmal, xi_o);
for(itp=0;itp<NP;itp++){
countgamma=0;
countenergy=0;
countstrain=0;
for(it=0;it<NT;it++){
printf("time step, %d %d %d\n", it, itp, itp2);
printf("xi = %e\n",xi[2*NS*N1*N2*N3]);
//mark input Xi via file
/*
int index0,index1,index2;
if (it==0) {
for (i=0; i<sizexi; i++) {
fread(&xi[i],sizeof(double),1,ofFinalXi);
}
for (is=0; is<NSV; is++) {
for (i=0; i<N1; i++) {
for (j=0; j<N2; j++) {
for (k=0; k<N3; k++) {
index0=2*(k+j*N3+i*N3*N2+is*N1*N2*N3);
index1=index0+1;
index2=index0+2;
data[index1]=xi[index0];
data[index2]=xi[index1];
}
}
}
}
fclose(ofFinalXi);
}*/
for(i=0;i<ND;i++){
for(j=0;j<ND;j++){
avesigma[i][j] = 0.0;
for (k1=0; k1<N1; k1++) {
for (k2=0; k2<N2; k2++) {
for (k3=0; k3<N3; k3++) {
avepst[k1][k2][k3][i][j] = 0.0;
}
}
}
avepsd[i][j] = 0.0;
aveps[i][j] = 0.0;
}
}
if(it!=0){
energy_last=energy_intotal;
strain_last=strain_average;
}
energy_intotal = 0.0;
energy_in =0.0;
energy_in2 = 0.0;
energy_in3 = 0.0;
energy_in4 = 0.0;
strain_average = 0.0;
testeps = 0.0;
energy_in3 = avestrain(avepsd, avepst, eps,epsv, xi, nsize, sigma, S11, S12, S44, mu,energy_in3,&energy_in4, &strain_average,border,interface_n,ppoint_x,ppoint_y,ppoint_z);
energy_in2 = Imatrix(II, xi, KK, C11, C12, C44, xi_o,energy_in2,interface_n,ppoint_x,ppoint_y,ppoint_z);
vflag=0;
for(isa=0;isa<NSV;isa++){
psys = 2*(isa*N1*N2*N3);
fourn(&data[psys],nf,3,-1); /* FFT*/
}
for (i=0; i<2*N1*N2*N3*NSV+1; i++){
data2[i] = 0;
if(i<2*N1*N2*N3*NS+1) datag[i]=0.0;
}
for(isa=0;isa<NS;isa++){
for(isb=0;isb<NSV;isb++){
for(i=0;i<N1;i++){
for(j=0;j<N2;j++){
for(k=0;k<N3;k++){
na0 = 2*(i*N2*N3 + j*N3 + k + isb*N1*N2*N3);
na = 2*(i*N2*N3 + j*N3 + k + isa*N1*N2*N3);
if(isa<NS){
na1 = na0+1;
nad1 = na0+1;
nad2 = na0+2;
nb = k+(j)*N3+(i)*N2*N3+(isa)*N1*N2*N3+(isb)*N1*N2*N3*NS;
data2[na+1] += data[nad1] * BB[nb];
data2[na+2] += data[nad2] * BB[nb];
if(isb<NS){
datag[na+1] += data[nad1] * GG[nb];
datag[na+2] += data[nad2] * GG[nb];
}
}
}
}
}
}
}
for(isa=0;isa<NS;isa++){
psys = 2*(isa*N1*N2*N3);
fourn(&datag[psys],nf,3,1); /* inverse FFT*/
}
/*strain & stress calculation*/
if ((it == NT-1 && itp == NP-1) || ((it!=0)&&(it%t_bwvirtualpf==0)&&(it!=NT-1))){
strain(databeta, dataeps, data, FF, FFv, epsv, nf, d1, d2, d3, size3, of3,it,itp, avepst);
if (it==NT-1) {
printf("go till here!!!\n");
}
stress (dataepsd, datasigma, dataeps, sigmav, xi, eps, epsv, C11, C12, C44, of5, it,itp, avesigma,theta1,slipdirection,xn,penetrationstress,penetrationstress2,t_bwvirtualpf,border,ppoint_x,ppoint_y,ppoint_z);
/*average strain*/
for(i=0;i<ND;i++){
for (j=0;j<ND;j++){
for(k1=0;k1<N1;k1++){
for(k2=0;k2<N2;k2++){
for (k3=0;k3<N3;k3++){
na0 = 2*(k3+(k2)*N3+(k1)*N2*N3+i*N1*N2*N3+j*N1*N2*N3*ND);
nad1 = na0+1;
aveps[i][j] += dataeps[nad1]/N1/N2/N3; //aveps only appears here to get total average strain
}
}
}
fprintf(of2,"%e %e ", aveps[i][j],avesigma[i][j]/mu);
}
}
fprintf(of4,"zone I = %d \n", N3);
for (k1=0;k1<N1;k1++){
na0=2*(N3/2+(N2/2)*N3+k1*N2*N3+2*N1*N2*N3+2*N1*N2*N3*ND);
nad1=na0+1;
fprintf(of4,"%d %lf \n",k1,dataeps[nad1]);
}
fprintf(of6,"zone I = %d \n", N3);
for (k1=0;k1<N1;k1++){
na0=2*(N3/2+(N2/2)*N3+k1*N2*N3+2*N1*N2*N3+2*N1*N2*N3*ND);
nad1=na0+1;
fprintf(of6,"%d %lf \n",k1,sigmav[na0]);
}
}
if(it >= NT-NTD){
//2nd calculation for rho
for(is=0;is<NS;is++){
rho2[is] = 0.0;
}
for(i=0;i<N1;i++){
for(j=0;j<N2;j++){
for(k=0;k<N3;k++){
int xleft, xright, yleft, yright, zleft, zright,dx,naxright,naxleft,nayright,nayleft,nazright,nazleft;
double dxi_x, dxi_y, dxi_z;
double e1[ND], e2[ND];
e1[0]=-1.0/sqrt(2.0);
e1[1]=1.0/sqrt(2.0);
e1[2]=0.0;
e2[0]=-1.0/sqrt(6.0);
e2[1]=-1.0/sqrt(6.0);
e2[2]=2.0/sqrt(6.0);
dx = 2;
xright = i+dx/2;
xleft = i-dx/2;
yright = j+dx/2;
yleft = j-dx/2;
zright = k+dx/2;
zleft = k-dx/2;
if(xleft<0){xleft += N1;}
if(yleft<0){yleft += N2;}
if(zleft<0){zleft += N3;}
if(xright>=N1){xright += -N1;}
if(yright>=N2){yright += -N2;}
if(zright>=N2){zright += -N3;}
for(is=0;is<NS;is++){
// na0 = 2*(k+(j)*N1+(i)*N1*N2+(is)*N1*N2*N3);
naxright = 2*(k+j*N3+xright*N2*N3+is*N1*N2*N3);
naxleft = 2*(k+j*N3+xleft*N2*N3+is*N1*N2*N3);
nayright = 2*(k+yright*N3+i*N2*N3+is*N1*N2*N3);
nayleft = 2*(k+yleft*N3+i*N2*N3+is*N1*N2*N3);
nazright = 2*(zright+j*N3+i*N2*N3+is*N1*N2*N3);
nazleft = 2*(zleft+j*N3+i*N2*N3+is*N1*N2*N3);
ir = (double)((i-N1/2)*(i-N1/2)+(j-N2/2)*(j-N2/2));
if(ir<(double)((N1/4-1)*(N1/4-1))){
dxi_x=(xi[naxright]-xi[naxleft])/dx;
dxi_y=(xi[nayright]-xi[nayleft])/dx;
dxi_z=(xi[nazright]-xi[nazleft])/dx;
rho2[is] += sqrt((xi[naxright]-xi[naxleft])*(xi[naxright]-xi[naxleft])/(dx*dx)+(xi[nayright]-xi[nayleft])*(xi[nayright]-xi[nayleft])/(dx*dx))*(gs*gs)/size3/gs;
}
}
}
}
}
fprintf(ofrho,"%d ",itp2);
for(is=0;is<NS;is++){
fprintf(ofrho,"%e ", rho2[is]);
}
fprintf(ofrho,"\n");
}//end calculate Rho
//mark energy_in
energy_in = Energy_calculation(fx,fy,fz,eps,epsv,C11,C12,C44,data,interface_n,ppoint_x,ppoint_y,ppoint_z);
energy_Residual = ResidualEnergy(xi,interface_n,ppoint_x,ppoint_y,ppoint_z,D00,D01,D10,D11);
energy_intotal = energy_in+energy_in2+energy_in3+energy_in4+energy_Residual;
if ((it%1==0)||(it==NT-NTD-1)||(it==NT-NTD)) {
fprintf(ofEnergy,"%d %lf %lf %lf %lf %lf %lf\n",it,energy_in,energy_in2,energy_in3,energy_in4,energy_Residual,energy_intotal);
}
virtualevolv(data, data2, sigmav, DD, xi, xi_bc, CDv, sigmal, Rv, nf, d1, d2, d3, size3, of7, it, itp, vflag, II, xi_o, ZLdC, prop, dS); /*evolving the virtual strain*/
//mark extract xi in final step
if (it==NT-NTD-1) {
ofFinalXi_w = fopen("FinalXi_w.dat","wb");
for (i=0; i<2*(NSV)*(N1)*(N2)*(N3); i++) {
fwrite(&xi[i],sizeof(double),1,ofFinalXi_w);
}
fclose(ofFinalXi_w);
}
if(vflag == 0){
printf("vflag %d, time %d \n", vflag, it);
}
// mark where suppose to be plasticevolv
for (isa=0; isa<NSV; isa++) {
for (i=0; i<N1; i++) {
for (j=0; j<N2; j++) {
for (k=0; k<N3; k++) {
na0 = 2*(k+(j)*N3+(i)*N3*N2+(isa)*N1*N2*N3);
na1 = na0+1;
nad1 = na0+1;
nad2 = na0+2;
data[nad1] = xi[na0];
data[nad2] = xi[na1];
}
}
}
}
if (((it!=0)&&(it%t_bwvirtualpf==0)&&(it!=NT-1)) || (checkvirtual == 1)) {
printf("here plastic!\n");
it_plastic = 0;
countgamma = 0;
checkpevolv = 1;
for (i = 0; i < plastic_max; i++) {
testplastic[i] = 0;
}
printf("evolve plastic then evolve interface\n");
do {
gammalast = gamma;
gamma = plasticevolv(xi_bc,xi,CD2,uq2,data2,Asf2,tau,dslip2,datag,data,gamma1,nsize,a_f,a_s,C44,it_plastic);
checkpevolv = plasticconverge(gamma,gammalast,it_plastic,testplastic,pcountgamma);
printf("in evolve plastic: %d %d\n",it_plastic, checkpevolv);
it_plastic = it_plastic + 1;
interfacevolv(xi,penetrationstress,D00,D01,D10,D11,lam1,lam2,stressthreshold,&checkpass,border,ppoint_x,ppoint_y,ppoint_z,C44,a_s,a_f,penetrationstress2,&it_checkEbarrier,ofcheckEbarrier);
for (isa=0; isa<NSV; isa++) {
for (i=0; i<N1; i++) {
for (j=0; j<N2; j++) {
for (k=0; k<N3; k++) {
na0 = 2*(k+(j)*N3+(i)*N3*N2+(isa)*N1*N2*N3);
na1 = na0+1;
nad1 = na0+1;
nad2 = na0+2;
data[nad1] = xi[na0];
data[nad2] = xi[na1];
}
}
}
}
if (checkpevolv) {
// FFT on data
for(isa=0;isa<NSV;isa++){
psys = 2*(isa*N1*N2*N3);
fourn(&data[psys],nf,3,-1); //FFT
}
//initialize data2 and datag
for (i=0; i<2*N1*N2*N3*NSV+1; i++){
data2[i] = 0;
if(i<2*N1*N2*N3*NS+1) datag[i]=0.0;
}
//calculate data2 and datag
for(isa=0;isa<NS;isa++){
for(isb=0;isb<NSV;isb++){
for(i=0;i<N1;i++){
for(j=0;j<N2;j++){
for(k=0;k<N3;k++){
na0 = 2*(i*N2*N3 + j*N3 + k + isb*N1*N2*N3);
na = 2*(i*N2*N3 + j*N3 + k + isa*N1*N2*N3);
if(isa<NS){
na1 = na0+1;
nad1 = na0+1;
nad2 = na0+2;
nb = k+(j)*N3+(i)*N2*N3+(isa)*N1*N2*N3+(isb)*N1*N2*N3*NS;
data2[na+1] += data[nad1] * BB[nb];
data2[na+2] += data[nad2] * BB[nb];
if(isb<NS){
datag[na+1] += data[nad1] * GG[nb];
datag[na+2] += data[nad2] * GG[nb];
}
}
if(isa >= NS ){
nad1 = na0+1;
nad2 = na0+2;
nb = k+(j)*N3+(i)*N2*N3+(isb)*N1*N2*N3+(isa-NS)*N1*N2*N3*NSV;
data2[na+1] += data[nad1] * DD[nb];
data2[na+2] += data[nad2] * DD[nb];
}
}
}
}
}
}
//inverse FFT on data2 and datag
for(isa=0;isa<NSV;isa++){
psys = 2*(isa*N1*N2*N3);
fourn(&data2[psys],nf,3,1); // inverse FFT
if (isa<NS) {
fourn(&datag[psys],nf,3,1); // inverse FFT
}
}
if (1) {//checkpass==1
energy_in = Energy_calculation(fx,fy,fz,eps,epsv,C11,C12,C44,data,interface_n,ppoint_x,ppoint_y,ppoint_z);
energy_in3 = avestrain(avepsd, avepst, eps,epsv, xi, nsize, sigma, S11, S12, S44, mu,energy_in3,&energy_in4, &strain_average,border,interface_n,ppoint_x,ppoint_y,ppoint_z);
energy_Residual = ResidualEnergy(xi,interface_n,ppoint_x,ppoint_y,ppoint_z,D00,D01,D10,D11);
energy_intotal = energy_in+energy_in2+energy_in3+energy_in4+energy_Residual;
fprintf(ofcheckEbarrier, "%d %lf %lf\n",it_checkEbarrier,fabs(energy_Residual),fabs(energy_intotal));
//mark check z direction energy density distribution
/* fprintf(ofzEdensity, "zone I = 25\n");
for (k=ppoint_z-12;k<ppoint_z+13 ; k++) {
energy_in = Energy_calculation(fx,fy,fz,eps,epsv,C11,C12,C44,data,interface_n,ppoint_x,ppoint_y,k);
energy_in3 = avestrain(avepsd, avepst, eps,epsv, xi, nsize, sigma, S11, S12, S44, mu,energy_in3,&energy_in4, &strain_average,border,interface_n,ppoint_x,ppoint_y,k);
if (k==ppoint_z) {
energy_Residual = ResidualEnergy(xi,interface_n,ppoint_x,ppoint_y,ppoint_z,D00,D01,D10,D11);
}else{
energy_Residual = 0.0;
}
energy_intotal_z[k+12-ppoint_z] = energy_in+energy_in2+energy_in3+energy_in4+energy_Residual;
fprintf(ofzEdensity, "%d %lf %lf\n",k+12-ppoint_z,energy_Residual,energy_intotal_z[k+12-ppoint_z]);
}*/
it_checkEbarrier = it_checkEbarrier + 1;
}
}
fprintf(ofpfv, "%d %d %e %e %e\n", it,it_plastic,gamma1[0],gamma1[1],gamma);
//mark output phase field during phase field evolution
if (it_plastic%10==0||it_plastic==plastic_max || checkpevolv == 0) {
fprintf(ofpfout, "zone I = %d K = %d\n",N3,N1);
for (i=0; i<N1; i++) {
for (k=0; k<N3; k++) {
if ((interface_n[0]*(i-ppoint_x) + interface_n[1]*(0-ppoint_y) + interface_n[2]*(k-ppoint_z))<=0) {
is = 0;
} else{
is = 2;
}
na0 = 2*(k+i*N2*N3+is*N1*N2*N3);
fprintf(ofpfout,"%d %d %lf\n",k,i,xi[na0]);
}
}
}
} while (checkpevolv&&(it_plastic<plastic_max));
}// end if(it%10==0)
if(it == NT-1 && itp == NP-1){
for(is=0;is<NS;is++){
fprintf(of2," %e", gamma1[is]);
}
fprintf(of2, " %e \n", gamma);
}
if(it!=0){
if (it<NT-NTD-2 && it>0) {
//mark begin of countenergy
if (energy_intotal != 0) {
if ((((energy_intotal-energy_last)/energy_intotal)<0?-(energy_intotal-energy_last)/energy_intotal:(energy_intotal-energy_last)/energy_intotal) < 1E-5) {
test_energy[it]=1;
if (it>=5) {
if ((test_energy[it-1]+test_energy[it-2]+test_energy[it-3]+test_energy[it-4]+test_energy[it-5])==15) {
countenergy++;
}
else{
if (countenergy!=0) {
countenergy = 0;
}
}
}
printf("(energy_in-energy_last)/energy_in = %e %d\n",(energy_in-energy_last)/energy_in,countenergy);
}
} else {
if (((energy_intotal-energy_last)<0?-(energy_intotal-energy_last):(energy_intotal-energy_last))<1E-7) {
test_energy[it]=1;
if (it>=5) {
if ((test_energy[it-1]+test_energy[it-2]+test_energy[it-3]+test_energy[it-4]+test_energy[it-5])==15) {
countenergy++;
}
else{
if (countenergy!=0) {
countenergy = 0;
}
}
}
printf("0 energy_in-energy_last = %e %d\n",energy_intotal-energy_last,countenergy);
}
}
//mark begin of countstrain
if (strain_average != 0) {
if ((((strain_average-strain_last)/strain_average)<0?-(strain_average-strain_last)/strain_average:(strain_average-strain_last)/strain_average) < 1E-5) {
test_strain[it]=1;
if (it>=5) {
if ((test_strain[it-1]+test_strain[it-2]+test_strain[it-3]+test_strain[it-4]+test_strain[it-5])==5) {
countstrain++;
}
else{
if (countstrain!=0) {
countstrain = 0;
}
}
}
printf("(strain_average-strain_last)/strain_average = %e %d\n",(strain_average-strain_last)/strain_average,countstrain);
}
} else {
if (((strain_average-strain_last)<0?-(strain_average-strain_last):(strain_average-strain_last))<1E-7) {
test_strain[it]=1;
if (it>=5) {
if ((test_strain[it-1]+test_strain[it-2]+test_strain[it-3]+test_strain[it-4]+test_strain[it-5])==5) {
countstrain++;
}
else{
if (countstrain!=0) {
countstrain = 0;
}
}
}
printf("0 strain_average-strain_last = %e %d\n",strain_average-strain_last,countstrain);
}
}
if ((countenergy==5 || countstrain==5)) {
it=NT-NTD-2;
checkvirtual = 1;
}
}//mark end of countenergy and countstrain
}//it!=0
}/*end it*/
fwrite(xi,sizeof(double),sizexi,ofxi);
fwrite(xi_bc,sizeof(double),sizexi_bc,ofxi_bc);
rewind(ofxi);
rewind(ofxi_bc);
if(itp==0){
fwrite(xi,sizeof(double),sizexi,ofxi1);
fwrite(xi_bc,sizeof(double),sizexi_bc,ofxi_bc1);
rewind(ofxi1);
rewind(ofxi_bc1);
}
}/*end itp*/
}/*end itp2*/
free(data);
free(data2);
free(datag);
free(databeta);
free(dataeps);
free(dataepsd);
free(datasigma);
free(xi);
free(xi_sum);
free(fx);
free(fy);
free(fz);
free(f);
free(r);
free(BB);
free(FF);
free(DD);
free(GG);
//free(xiv);
free(xi_bc);
free(sigmav);
free(FFv);
free(sigmal);
free(xi_o);
free(II);
free(testplastic);
fclose(of2);
fclose(of3);
fclose(of4);
fclose(of5);
fclose(of6);
fclose(of7);
fclose(ofrho);
fclose(ofxi);
fclose(ofxi_bc);
fclose(ofxi1);
fclose(ofxi_bc1);
fclose(ofEnergy);
fclose(ofpfv);
fclose(ofpfout);
fclose(ofresidual);
fclose(ofcheckEbarrier);
fclose(ofzEdensity);
return 0;
}
/* functions*/
void Bmatrix (double *BB, double *fx, double *fy, double *fz, double eps[NS][ND][ND], double epsv[NV][ND][ND],double d1, double d2,double d3, double C11, double C12, double C44, int * xi_o){
printf("set B matrix \n");
#define DELTA(i, j) ((i==j)?1:0)
#define DELTA4(i,j,k,l) (((i==j) && (j==k) && (k==l))?1:0)
int i,j,k,l,m,n, u, v, k1,k2,k3,ka,kb,kam,kas,kbm,kbs, nv, nb, nfreq;
int is, js, ks;
double fkr;
double C[ND][ND][ND][ND];
float A[ND][ND][ND][ND];
float B[NS][NSV][N1][N2][N3];
float G[ND][ND];
double fk[ND], z2[ND];
double xnu, ll, mu, mup, young, fk2, fk4,kk;
// mu = C44-(2.0*C44+C12-C11)/5.0;
// ll = C12-(2.0*C44+C12-C11)/5.0;
// young = mu*(3*ll+2*mu)/(ll+mu);
// xnu = young/2.0/mu-1.0;
mu = C44;
ll = C12;
mup= C11-C12-2*C44;
/* set Cijkl*/
for (i=0; i<ND; i++) {
for (j=0; j<ND; j++) {
G[i][j] = 0.0;
for (k=0; k<ND; k++) {
for (m=0; m<ND; m++) {
C[i][j][k][m] = mu * (DELTA(i,k)*DELTA(j,m)+DELTA(i,m)*DELTA(j,k))+ll*DELTA(i,j)*DELTA(k,m)+mup*DELTA4(i,j,k,m);
A[i][j][k][m] = 0.0;
}
}
}
}
/* set A, Green function and B matrix*/
for(k1=0;k1<N1;k1++){
for(k2=0;k2<N2;k2++){
for(k3=0;k3<N3;k3++){
nfreq = k3+(k2)*N3+(k1)*N3*N2;
fk[0] = fx[nfreq];
fk[1] = fy[nfreq];
fk[2] = fz[nfreq];
fk2 = fk[0]*fk[0]+fk[1]*fk[1]+fk[2]*fk[2];
fk4 = fk2*fk2;
if(fk2>0){
z2[0] = fk[0]*fk[0]/fk2;
z2[1] = fk[1]*fk[1]/fk2;
z2[2] = fk[2]*fk[2]/fk2;
kk = 1.0 + (mu+ll) * (1/(mu+mup*z2[0])*z2[0] + 1/(mu+mup*z2[1])*z2[1] + 1/(mu+mup*z2[2])*z2[2]);
for (m=0; m<ND; m++) {
for (n=0; n<ND; n++) {
for (u=0; u<ND; u++) {
for (v=0; v<ND; v++) {
A[m][n][u][v] = 0.0;
for (i=0; i<ND; i++) {
for (j=0; j<ND; j++) {
for (k=0; k<ND; k++) {
// G[k][i] = (2.0 * DELTA(i,k)/fk2-1.0/(1.0-xnu)*fk[i]*fk[k]/fk4)/(2.0*mu);
G[k][i] = 1/fk2 * (DELTA(i,k)/(mu+mup*z2[k]) - fk[i]*fk[k]/fk2/(mu + mup*z2[i])/(mu + mup*z2[k]) * (mu+ll)/kk);