4 * this program tries helping to understand the amorphous depuration
5 * and recrystallization of SiCx while ion implantation at temperatures
6 * below 400 degree celsius.
7 * hopefully the program will simulate the stabilization of the
8 * selforganizing lamella structure in the observed behaviour.
11 * - J. K. N. Lindner. Habilationsschrift, Universitaet Augsburg.
12 * - Maik Haeberlen. Diplomarbeit, Universitaet Augsburg.
19 #include <sys/types.h>
29 #define MAKE_AMORPH(N) *(N)|=AMORPH
30 #define MAKE_CRYST(N) *(N)&=~AMORPH
32 /* test globals - get removed or included in my_info struct later */
40 puts("-n \t\t no user interaction");
41 puts("-Z \t\t cryst -> amorph c diffusion in z direction");
42 printf("-a <value> \t slope of nuclear energy loss (default %f)\n",A_EL);
43 printf("-b <value> \t nuclear energy loss offset (default %f)\n",B_EL);
44 printf("-x <value> \t # x cells (default %d)\n",X);
45 printf("-y <value> \t # y cells (default %d)\n",Y);
46 printf("-z <value> \t # z cells (default %d)\n",Z);
47 printf("-s <value> \t steps (default %d)\n",STEPS);
48 printf("-d <value> \t refresh display (default %d)\n",REFRESH);
49 printf("-r <value> \t amorphous influence range (default %d)\n",RANGE);
50 printf("-f <value> \t pressure = <value> * 1/distance^2 (default %f)\n",A_AP);
51 printf("-p <value> \t pressure offset (default %f)\n",B_AP);
52 printf("-F <value> \t proportionality constant between c conc and ability to get amorphous (default %f)\n",A_CP);
53 printf("-A <value> \t slope of linear c distribution (default %f)\n",A_CD);
54 printf("-B <value> \t linear c distribution offset (default %f)\n",B_CD);
55 printf("-D <value> \t diffusion rate from cryst to amorph cells (default %f)\n",DR_AC);
56 printf("-c <value> \t diffusion rate in cryst cells (default %f)\n",DR_CC);
57 printf("-e <value> \t do diffusion every <value> steps (default %d)\n",DIFF_RATE);
58 printf("-W <value> \t write every <value> steps to save file (default %d)\n",RESAVE);
59 puts("-C <file> \t convert file to gnuplot format");
60 puts("-L <file> \t load from file");
61 puts("-S <file> \t save to file");
62 puts("-R <file> \t read from random file");
63 puts("-P <file> \t specify implantatin profile file");
68 int process_cell(d3_lattice *d3_l,u32 x,u32 y,u32 z,info *my_info)
76 thiz=d3_l->status+x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y;
77 conc=d3_l->extra+x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y;
78 p=my_info->b_ap*URAND_MAX;
79 for(i=-(my_info->range);i<=my_info->range;i++)
81 for(j=-(my_info->range);j<=my_info->range;j++)
85 off=((x+d3_l->max_x+i)%d3_l->max_x)+((y+d3_l->max_y+j)%d3_l->max_x)*d3_l->max_x+z*d3_l->max_x*d3_l->max_y;
86 if(*(d3_l->status+off)&AMORPH) p+=my_info->a_ap*(*(d3_l->extra+off))*URAND_MAX/(i*i+j*j);
90 p+=*conc*my_info->a_cp*URAND_MAX;
93 if(get_rand(URAND_MAX)<=p)
100 /* assume 1-p probability */
101 if(get_rand(URAND_MAX)>p)
111 int distrib_c(d3_lattice *d3_l,info *my_info,int step,double c_ratio)
118 /* put one c ion somewhere in the lattice */
119 if(my_info->cc<c_ratio*step)
121 x=get_rand(d3_l->max_x);
122 y=get_rand(d3_l->max_y);
123 z=get_rand_lgp(d3_l->max_z,my_info->a_cd,my_info->b_cd);
124 *(d3_l->extra+x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y)+=1;
128 if(step%my_info->diff_rate==0)
131 for(i=0;i<d3_l->max_x;i++)
133 for(j=0;j<d3_l->max_y;j++)
135 for(k=0;k<d3_l->max_z;k++)
137 offset=i+j*d3_l->max_x+k*d3_l->max_x*d3_l->max_y;
138 /* case amorph - amorph <-> cryst diffusion */
139 if(*(d3_l->status+offset)&AMORPH)
145 off=((i+d3_l->max_x+c)%d3_l->max_x)+j*d3_l->max_x+k*d3_l->max_x*d3_l->max_y;
147 if(!(*(d3_l->status+off)&AMORPH)) carry=(int)(my_info->dr_ac*(*(d3_l->extra+off)));
150 *(d3_l->extra+offset)+=carry;
151 *(d3_l->extra+off)-=carry;
159 off=i+((j+c+d3_l->max_y)%d3_l->max_y)*d3_l->max_x+k*d3_l->max_x*d3_l->max_y;
161 if(!(*(d3_l->status+off)&AMORPH)) carry=(int)(my_info->dr_ac*(*(d3_l->extra+off)));
164 *(d3_l->extra+offset)+=carry;
165 *(d3_l->extra+off)-=carry;
175 off=i+j*d3_l->max_x+((k+c+d3_l->max_z)%d3_l->max_z)*d3_l->max_x*d3_l->max_y;
177 if(!*(d3_l->status+off)&AMORPH) carry=(int)(my_info->dr_ac*(*(d3_l->extra+off)));
180 *(d3_l->extra+off)-=carry;
181 *(d3_l->extra+offset)+=carry;
187 /* case not amorph - cryst <-> cryst diffusion */
193 off=i+((j+c+d3_l->max_y)%d3_l->max_y)*d3_l->max_x+k*d3_l->max_x*d3_l->max_y;
195 if(!(*(d3_l->status+off)&AMORPH))
197 carry=(*(d3_l->extra+off)-*(d3_l->extra+offset))/2;
200 *(d3_l->extra+offset)+=carry;
201 *(d3_l->extra+off)-=carry;
210 off=((i+c+d3_l->max_x)%d3_l->max_x)+j*d3_l->max_x+k*d3_l->max_x*d3_l->max_y;
212 if(!(*(d3_l->status+off)&AMORPH))
214 carry=(*(d3_l->extra+off)-*(d3_l->extra+offset))/2;
217 *(d3_l->extra+offset)+=carry;
218 *(d3_l->extra+off)-=carry;
228 } /* if step modulo diff_rate == 0 */
233 int calc_pressure(d3_lattice *d3_l,int range)
239 for(x=0;x<d3_l->max_x;x++)
241 for(y=0;y<d3_l->max_y;y++)
243 for(z=0;z<d3_l->max_z;z++)
246 for(i=-range;i<=range;i++)
248 for(j=-range;j<=range;j++)
252 off=((x+d3_l->max_x+i)%d3_l->max_x)+((y+d3_l->max_y+j)%d3_l->max_x)*d3_l->max_x+z*d3_l->max_x*d3_l->max_y;
253 if(*(d3_l->status+off)&AMORPH) count+=((double)*(d3_l->extra+off))/(i*i+j*j);
257 if(count>max) max=count;
262 for(x=0;x<d3_l->max_x;x++)
264 for(y=0;y<d3_l->max_y;y++)
266 for(z=0;z<d3_l->max_z;z++)
269 for(i=-range;i<=range;i++)
271 for(j=-range;j<=range;j++)
275 off=((x+d3_l->max_x+i)%d3_l->max_x)+((y+d3_l->max_y+j)%d3_l->max_x)*d3_l->max_x+z*d3_l->max_x*d3_l->max_y;
276 if(*(d3_l->status+off)&AMORPH) count+=((double)*(d3_l->extra+off))/(i*i+j*j);
280 *(unsigned char *)(d3_l->v_ptr+x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y)=(unsigned char)(count*255/max);
288 int calc_max_extra(d3_lattice *d3_l)
293 for(x=0;x<d3_l->max_x;x++)
295 for(y=0;y<d3_l->max_y;y++)
297 for(z=0;z<d3_l->max_z;z++)
299 off=x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y;
300 if(*(d3_l->extra+off)>max) max=*(d3_l->extra+off);
308 int save_to_file(char *sf,d3_lattice *d3_l,info *my_inf)
312 if((sf_fd=open(sf,O_WRONLY|O_CREAT))<0)
314 puts("cannot open save file");
317 if(write(sf_fd,d3_l,sizeof(d3_lattice))<sizeof(d3_lattice))
319 puts("failed saving d3 lattice struct");
322 if(write(sf_fd,my_inf,sizeof(info))<sizeof(info))
324 puts("failed saving info struct");
327 c=d3_l->max_x*d3_l->max_y*d3_l->max_z;
328 if(write(sf_fd,d3_l->status,c*sizeof(unsigned char))<c*sizeof(unsigned char))
330 puts("failed saving status of d3 lattice sites");
333 if(write(sf_fd,d3_l->extra,c*sizeof(int))<c*sizeof(int))
335 puts("failed saving sites concentration");
343 int load_from_file(char *lf,d3_lattice *d3_l,info *my_inf)
347 if((lf_fd=open(lf,O_RDONLY))<0)
349 puts("cannot open load file");
352 if(read(lf_fd,d3_l,sizeof(d3_lattice))<sizeof(d3_lattice))
354 puts("failed reading d3 lattice struct");
357 if(read(lf_fd,my_inf,sizeof(info))<sizeof(info))
359 puts("failed reading info struct");
362 c=d3_l->max_x*d3_l->max_y*d3_l->max_z;
363 if((d3_l->status=(unsigned char*)malloc(c*sizeof(unsigned char)))==NULL)
365 puts("cannot allocate status buffer");
368 if((d3_l->extra=(int *)malloc(c*sizeof(int)))==NULL)
370 puts("cannot allocate concentration buffer");
373 if(read(lf_fd,d3_l->status,c*sizeof(unsigned char))<c*sizeof(unsigned char))
375 puts("failed reading status of d3 lattice sites");
378 if(read(lf_fd,d3_l->extra,c*sizeof(int))<c*sizeof(int))
380 puts("failed reading sites concentration");
388 int convert_file(char *cf,d3_lattice *d3_l)
393 if((c_fd=open(cf,O_WRONLY|O_CREAT))<0)
395 puts("cannot open convert file");
398 dprintf(c_fd,"# created by nlsop (gnuplot format)\n");
399 for(x=0;x<d3_l->max_x;x++)
401 for(y=0;y<d3_l->max_y;y++)
403 for(z=0;z<d3_l->max_z;z++)
405 if(*(d3_l->status+x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y)&AMORPH) dprintf(c_fd,"%d %d %d\n",x,y,z);
414 int get_c_ratio(double *c_ratio,char *pfile,info *my_info,d3_lattice *d3_l)
419 unsigned char buf[32];
423 if((p_fd=open(pfile,O_RDONLY))<0)
425 puts("cannot open profile file");
442 a=atof(p)/10; /* nm */
445 if(a>my_info->b_cd*CELL_LENGTH && a<(my_info->b_cd+d3_l->max_z)*CELL_LENGTH) d+=b;
455 int main(int argc,char **argv)
457 u32 x,y,z,x_c,y_c,z_c;
458 int i,quit,escape,switchmode,nowait;
460 char s_file[MAX_CHARS];
461 char s_file_tmp[MAX_CHARS];
462 char l_file[MAX_CHARS];
463 char c_file[MAX_CHARS];
464 char p_file[MAX_CHARS];
466 char r_file[MAX_CHARS];
468 char xyz_txt[MAX_TXT];
469 char status_txt[MAX_TXT];
470 char conc_txt[MAX_TXT];
471 char steps_txt[MAX_TXT];
472 char cc_txt[MAX_TXT];
475 char ap_txt[MAX_TXT];
476 char el_txt[MAX_TXT];
477 char cd_txt[MAX_TXT];
479 char cp_txt[MAX_TXT];
480 char zdiff_txt[MAX_TXT];
481 char diff_txt[MAX_TXT];
482 char dr_ac_txt[MAX_TXT];
483 char dr_cc_txt[MAX_TXT];
484 char dose_txt[MAX_TXT];
485 char mode_txt[MAX_TXT];
486 char *arg_v[MAX_ARGV];
512 my_info.diff_rate=DIFF_RATE;
520 strcpy(p_file,IMP_PROFILE);
541 my_info.a_el=atof(argv[++i]);
544 my_info.b_el=atof(argv[++i]);
547 d3_l.max_x=atoi(argv[++i]);
550 d3_l.max_y=atoi(argv[++i]);
553 d3_l.max_z=atoi(argv[++i]);
559 my_info.steps=atoi(argv[++i]);
562 refresh=atoi(argv[++i]);
565 my_info.range=atoi(argv[++i]);
568 my_info.a_ap=atof(argv[++i]);
571 my_info.b_ap=atof(argv[++i]);
574 my_info.a_cp=atof(argv[++i]);
577 my_info.a_cd=atof(argv[++i]);
580 my_info.b_cd=atof(argv[++i]);
583 resave=atoi(argv[++i]);
586 strcpy(l_file,argv[++i]);
587 if(i<argc-1) if(argv[i+1][0]!='-') strcpy(c_file,argv[++i]);
591 my_info.dr_ac=atof(argv[++i]);
594 my_info.dr_cc=atof(argv[++i]);
597 my_info.diff_rate=atoi(argv[++i]);
600 strcpy(l_file,argv[++i]);
603 strcpy(s_file,argv[++i]);
606 strcpy(r_file,argv[++i]);
609 strcpy(p_file,argv[++i]);
623 if(!strcmp(s_file,""))
625 puts("NODFB defined, run with -S option");
630 if(!strcmp(r_file,"")) rand_init(NULL);
631 else rand_init(r_file);
633 if(!strcmp(l_file,""))
635 i=d3_l.max_x*d3_l.max_y*d3_l.max_z;
637 d3_lattice_init(&argc,argv,&d3_l);
639 if((d3_l.status=(unsigned char *)malloc(i*sizeof(unsigned char)))==NULL)
641 puts("failed allocating status buffer");
644 memset(d3_l.status,0,i*sizeof(unsigned char));
645 if((d3_l.extra=(int *)malloc(i*sizeof(int)))==NULL)
647 puts("failed allocating concentration buffer");
650 memset(d3_l.extra,0,i*sizeof(int));
653 load_from_file(l_file,&d3_l,&my_info);
656 if(!strcmp(c_file,"")) sprintf(c_file,"%s_gnuplot",l_file);
657 printf("converting file %s to %s\n",l_file,c_file);
658 convert_file(c_file,&d3_l);
663 else d3_lattice_init(&argc,argv,&d3_l);
668 d3_event_init(&d3_l);
672 strcpy(a_txt,"args:");
673 sprintf(s_txt,"steps: %d",my_info.steps);
674 sprintf(dose_txt,"dose: %.2fe+17 C/cm²",my_info.steps*1.0/(d3_l.max_x*d3_l.max_y*CELL_LENGTH*CELL_LENGTH*1000));
675 sprintf(r_txt,"pressure range: %d",my_info.range);
676 sprintf(ap_txt,"a_ap: %.2f b_ap: %.3f",my_info.a_ap,my_info.b_ap);
677 sprintf(el_txt,"a_el: %.2f b_el: %.3f",my_info.a_el,my_info.b_el);
678 sprintf(cd_txt,"a_cd: %.2f b_cd: %.3f",my_info.a_cd,my_info.b_cd);
679 sprintf(cp_txt,"a_cp: %.4f",my_info.a_cp);
680 sprintf(dr_ac_txt,"a/c diffusion rate: %.4f",my_info.dr_ac);
681 sprintf(dr_cc_txt,"c/c diffusion rate: %.4f",my_info.dr_cc);
682 sprintf(zdiff_txt,"diffusion in z direction: %c",my_info.z_diff?'y':'n');
683 sprintf(diff_txt,"diffusion every %d steps",my_info.diff_rate);
684 strcpy(mode_txt,"view: a/c mode");
712 if(!strcmp(l_file,""))
714 if(get_c_ratio(&c_ratio,p_file,&my_info,&d3_l)!=1)
716 puts("failed calculating ratio");
720 while((i<my_info.steps) && (quit==0) && (escape==0))
722 x_c=get_rand(d3_l.max_x);
723 y_c=get_rand(d3_l.max_y);
724 z_c=get_rand_lgp(d3_l.max_z,my_info.a_el,my_info.b_el);
725 distrib_c(&d3_l,&my_info,i,c_ratio);
726 process_cell(&d3_l,x_c,y_c,z_c,&my_info);
730 sprintf(xyz_txt,"x: %d y: %d z: %d",x+1,y+1,z+1);
731 sprintf(status_txt,"status: %c",(*(d3_l.status+x+y*d3_l.max_x+z*d3_l.max_x*d3_l.max_y)&AMORPH)?'a':'c');
732 sprintf(conc_txt,"conc: %d",*(d3_l.extra+x+y*d3_l.max_x+z*d3_l.max_x*d3_l.max_y));
733 sprintf(steps_txt,"step: %d a_count: %d",i,amorph_count);
734 sprintf(cc_txt,"total c: %d c_count: %d",my_info.cc,cryst_count);
735 d3_lattice_draw(&d3_l,x,y,z,25,arg_v,mode,0);
738 if(i%resave==0 && strcmp(s_file,"") && resave!=0 && i!=0)
740 sprintf(s_file_tmp,"%s_%d_of_%d",s_file,i,my_info.steps);
741 save_to_file(s_file_tmp,&d3_l,&my_info);
743 printf("saved %s\n",s_file_tmp);
750 if(strcmp(s_file,""))
752 printf("saved %s\n",s_file);
753 save_to_file(s_file,&d3_l,&my_info);
757 /* allocating buffer for pressure values */
758 if((d3_l.v_ptr=malloc(d3_l.max_x*d3_l.max_y*d3_l.max_z*sizeof(unsigned char)))==NULL)
760 puts("cannot allocate buffer for pressure values");
764 calc_pressure(&d3_l,my_info.range);
765 max_extra=calc_max_extra(&d3_l);
767 while((quit==0) && (escape==0) && (nowait==0))
770 if(switchmode==0) mode=0;
771 if(switchmode==1) mode=1;
772 if(switchmode==2) mode=2;
774 sprintf(xyz_txt,"x: %d y: %d z: %d",x+1,y+1,z+1);
775 sprintf(status_txt,"status: %c",(*(d3_l.status+x+y*d3_l.max_x+z*d3_l.max_x*d3_l.max_y)&AMORPH)?'a':'c');
776 sprintf(conc_txt,"conc: %d",*(d3_l.extra+x+y*d3_l.max_x+z*d3_l.max_x*d3_l.max_y));
777 sprintf(steps_txt,"step: end");
778 sprintf(cc_txt,"total c: %d",my_info.cc);
779 if(switchmode==0) strcpy(mode_txt,"view: a/c mode");
780 if(switchmode==1) strcpy(mode_txt,"view: c conc mode");
781 if(switchmode==2) strcpy(mode_txt,"view: a pressure mode");
782 d3_lattice_draw(&d3_l,x,y,z,25,arg_v,mode,max_extra);
783 scan_event(&d3_l,&x,&y,&z,&quit,&escape,&switchmode);
786 d3_lattice_release(&d3_l);