sic.c

   1 /*
   2  * sic.c - investigation of the sic precipitation process of silicon carbide
   3  *
   4  * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
   5  *
   6  */
   7
   8 #include <math.h>
   9
  10 #include "moldyn.h"
  11 #include "math/math.h"
  12 #include "init/init.h"
  13 #include "visual/visual.h"
  14
  15 #include "posic.h"
  16
  17 int main(int argc,char **argv) {
  18         /* main moldyn structure */
  19         t_moldyn md;
  20
  21         /* potential parameters */
  22         t_lj_params lj;
  23         t_ho_params ho;
  24         t_tersoff_mult_params tp;
  25
  26         /* initialize moldyn */
  27         printf("[sic] moldyn init\n");
  28         moldyn_init(&md,argc,argv);
  29
  30         /* choose integration algorithm */
  31         printf("[sic] setting integration algorithm\n");
  32         set_int_alg(&md,MOLDYN_INTEGRATE_VERLET);
  33
  34         /* choose potential */
  35         printf("[sic] selecting potential\n");
  36         set_potential1b(&md,tersoff_mult_1bp,&tp);
  37         set_potential2b(&md,tersoff_mult_2bp,&tp);
  38         set_potential3b(&md,tersoff_mult_3bp,&tp);
  39         //set_potential2b(&md,lennard_jones,&lj);
  40
  41         /*
  42          * potential parameters
  43          */
  44
  45         /* lennard jones */
  46         lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI*LJ_SIGMA_SI;
  47         lj.sigma6*=lj.sigma6;
  48         lj.sigma12=lj.sigma6*lj.sigma6;
  49         lj.epsilon4=4.0*LJ_EPSILON_SI;
  50
  51         /* harmonic oscillator */
  52         ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
  53         ho.spring_constant=1;
  54
  55         /*
  56          * tersoff mult potential parameters for SiC
  57          */
  58         tp.S[0]=TM_S_SI;
  59         tp.R[0]=TM_R_SI;
  60         tp.A[0]=TM_A_SI;
  61         tp.B[0]=TM_B_SI;
  62         tp.lambda[0]=TM_LAMBDA_SI;
  63         tp.mu[0]=TM_MU_SI;
  64         tp.beta[0]=TM_BETA_SI;
  65         tp.n[0]=TM_N_SI;
  66         tp.c[0]=TM_C_SI;
  67         tp.d[0]=TM_D_SI;
  68         tp.h[0]=TM_H_SI;
  69
  70         tp.S[1]=TM_S_C;
  71         tp.R[1]=TM_R_C;
  72         tp.A[1]=TM_A_C;
  73         tp.B[1]=TM_B_C;
  74         tp.lambda[1]=TM_LAMBDA_C;
  75         tp.mu[1]=TM_MU_C;
  76         tp.beta[1]=TM_BETA_C;
  77         tp.n[1]=TM_N_C;
  78         tp.c[1]=TM_C_C;
  79         tp.d[1]=TM_D_C;
  80
  81         tp.chi=TM_CHI_SIC;
  82
  83         tersoff_mult_complete_params(&tp);
  84
  85         /* cutoff radius */
  86         printf("[sic] setting cutoff radius\n");
  87         set_cutoff(&md,TM_S_SI);
  88
  89         /* set (initial) dimensions of simulation volume */
  90         printf("[sic] setting dimensions\n");
  91         set_dim(&md,4*LC_SI,4*LC_SI,4*LC_SI,TRUE);
  92
  93         /* set periodic boundary conditions in all directions */
  94         printf("[sic] setting periodic boundary conditions\n");
  95         set_pbc(&md,TRUE,TRUE,TRUE);
  96
  97         /* create the lattice / place atoms */
  98         printf("[sic] creating atoms\n");
  99         create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
 100                        ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 101                        //ATOM_ATTR_2BP|ATOM_ATTR_HB,
 102                        0,4,4,4);
 103
 104         /* setting a nearest neighbour distance for the moldyn checks */
 105         set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
 106
 107         /* set temperature */
 108         printf("[sic] setting temperature\n");
 109         set_temperature(&md,273.0);
 110
 111         /* initial thermal fluctuations of particles */
 112         printf("[sic] thermal init\n");
 113         thermal_init(&md);
 114
 115         /* create the simulation schedule */
 116         printf("[sic] adding schedule\n");
 117         moldyn_add_schedule(&md,100,1.0e-15);
 118
 119         /* activate logging */
 120         printf("[sic] activate logging\n");
 121         moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1);
 122         moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1);
 123
 124         /*
 125          * let's do the actual md algorithm now
 126          *
 127          * integration of newtons equations
 128          */
 129
 130         printf("[sic] integration start, go get a coffee ...\n");
 131         moldyn_integrate(&md);
 132
 133         /* close */
 134
 135         printf("[sic] shutdown\n");
 136         moldyn_shutdown(&md);
 137
 138         return 0;
 139 }
 140