Calculation of heats of formation and bulk modulus of binary alloys with EAM
Plaese select atom type (A and B) in the alloy.
A
B
A
0
E
sub
B
G
E
V
f
e
b
f
g
R
NN
Cu
Cu
3.6150
3.5400
1.3800
0.5500
1.3000
0.3000
5.9000
0.6311
8.0481
2.5562
Ni
Ni
3.5240
4.4500
1.8040
0.9470
1.6000
0.4070
6.9000
0.9998
8.8216
2.4918
Ag
Ag
4.0860
2.8500
1.0400
0.3380
1.1000
0.1670
5.9600
0.4468
8.5000
2.8892
Au
Au
4.0780
3.9300
1.6700
0.3100
0.9000
0.2320
6.6700
0.3988
9.0586
2.8836
Pt
Pt
3.9240
5.7700
2.8300
0.6510
1.5000
0.3820
7.5000
1.4380
8.7633
2.7747
Pd
Pd
3.8890
3.9100
1.9500
0.5430
1.4000
0.2660
5.9100
0.3916
9.4899
2.7499
Pb
Pb
4.9500
2.0900
0.4880
0.0850
0.5000
0.0689
5.6500
0.1161
9.5472
3.5002
Ir
Ir
3.8300
6.3000
3.5500
2.2960
3.5000
0.4485
5.5000
0.3633
15.0897
2.7082
Al
Al
4.0410
3.5800
0.8100
0.2600
0.7000
0.2170
4.9700
0.0895
11.7871
2.8574
Please select the structure type.
fcc disordered phase
L1
2
ordered phase (A
3
B)
L1
0
ordered phase (AB)
B2 ordered phase (AB)
r vs V(r)