1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
| import numpy as np
import matplotlib.pyplot as plt
from monty.serialization import loadfn
import string
from mpl_toolkits.axes_grid1.inset_locator import inset_axes
from matplotlib.ticker import FormatStrFormatter
from PIL import Image
from matplotlib.gridspec import GridSpec
def float_range(start,stop,step):
return [start+i*step for i in range(int((stop-start)//step))]
#fig = plt.figure()
font = {'family': 'Times New Roman', 'size': 14, 'weight':'bold'}
plt.rc('font', **font)
cm = plt.cm.get_cmap('RdYlBu')
# C N E
NES=np.array([[ 12, 6, -156.36123303,60.1242],
[ 3 , 4 ,-58.74306942,19.8460],
[ 2 , 4 , -48.08202932,10.9879]])
C=NES[:,0];
print(C)
N=NES[:,1];
print(N)
En=NES[:,2];
S=NES[:,3];
print('En=')
print(En)
print('S=')
print(S)
grap=-9.22704312
nitro=-8.31684201
step=0.005
un=np.array(float_range(nitro,-4.3,step))
uc=np.array(float_range(grap-1,-7.3,step))
#change phosphorus potentail
color=['r','g','b','c','m','y','k'];
fig = plt.figure(figsize=(18,5))
gs = GridSpec(1, 3, width_ratios=[1,1,1], wspace=0.32)#, hspace=0.2)
ax1 = plt.subplot(gs[0,0])
for k in range(len(N)):
dE=(En[k]-C[k]*grap-N[k]*un)/(S[k]);
ax1.plot(un,dE,c=color[k],lw=2)
lg=[r'$C_2N$',r'g-$C_3N_4$',r'penta-$CN_2$']
font = {'family': 'Times New Roman', 'size': 14}
ax1.legend(lg,prop=font)
#ax1.set_title('Stability of C_mN_n under different nitrogen chemical potential')
ax1.set_xlabel(r'$\mu_{N}$(eV)')
ax1.set_ylabel(r'Gribbs Free Energy (eV/$\AA$)')
ax2 = plt.subplot(gs[0,1])
for k in range(len(C)):
dE=(En[k]-C[k]*uc-N[k]*nitro)/(S[k]);
ax2.plot(uc,dE,c=color[k],lw=2)
#
ax2.legend(lg,prop=font) #,fontsize=16)
#ax2.set_title('Stability of C_mN_n under different carbon chemical potential')
ax2.set_xlabel(r'$\mu_{C}$(eV)')
ax2.set_ylabel(r'Gibbs Free Energy (eV/$\AA$)')
#%upc=meshgrid(up,uc);
ChemPot=np.zeros((len(un)*len(uc),2));
print(ChemPot.shape)
count=0;
print(len(un))
print(len(uc))
for m in range(len(un)):
for n in range(len(uc)):
ChemPot[count,:]=[un[m],uc[n]];
count=count+1;
print(count)
#icount=0;
print(C.shape)
print(N.shape)
print(En.shape)
#CPEn=[C,N,En];
#disp(CPEn);
my=np.zeros((469755,3));
icount=0
for s in range(count):
k=0;
dE1=(En[k]-C[k]*ChemPot[s,1]-N[k]*ChemPot[s,0])/(S[k]);
k=1;
dE2=(En[k]-C[k]*ChemPot[s,1]-N[k]*ChemPot[s,0])/(S[k]);
k=2;
dE3=(En[k]-C[k]*ChemPot[s,1]-N[k]*ChemPot[s,0])/(S[k]);
if ( ( dE3 <= dE1) and ( dE3 <= dE2) and (dE3 <= dE1)) :
my[icount,:]=[ChemPot[s,0],ChemPot[s,1],dE3];
icount=icount+1;
ax3 = plt.subplot(gs[0,2])
my=my[0:icount,:];
#icount
#figure()
skip=10
sc=ax3.scatter(my[:,0][0::skip],my[:,1][0::skip],c= my[:,2][0::skip],cmap=cm,marker='.')
ax3.set_xlabel(r'$\mu_{N}$(eV)');
ax3.set_ylabel(r'$\mu_{C}$(eV)')
ax3.set_xlim([-7.7,-4.0])
ax3.set_ylim([-10.5,-7.0])
ax3.set_yticks(float_range(-10.5,-6.5,0.5))
ax3.set_xticks(float_range(-7.5,-3.0,1.5))
plt.colorbar(sc)
yloc=-0.15
xloc=0.22
#ax1.text(xloc, yloc, '('+string.ascii_lowercase[0]+')', transform=ax1.transAxes,size=20, weight='bold')
#ax2.text(xloc, yloc, '('+string.ascii_lowercase[1]+')', transform=ax2.transAxes,size=20, weight='bold')
#ax3.text(xloc, yloc, '('+string.ascii_lowercase[2]+')', transform=ax3.transAxes,size=20, weight='bold')
ax3.scatter(-7.22,-7.78,s=60,marker='*',c='r')
plt.tight_layout()
plt.subplots_adjust(bottom=0.15)
plt.show()
#plt.savefig('FigS2N.jpg',format='jpg',dpi=300)
#plt.savefig('FigS2N.pdf',format='pdf',dpi=300)
|
