· 0 50 100 150 200 250 300 350 400 450 500 0 5 10 15 b (gpa) gn 0 20 40 60 80 100 120 0 5 10 15 v...
TRANSCRIPT
8 9 10 11 12 13VExp ( A
3/Atom)
8
9
10
11
12
13
VC
alc (A
3 /Ato
m)
VC
TiC
NbC
ZrC
9 10 11 12 13V (A
3/Atom)
E (
kJ/A
tom
)
TiCZrC
V0(TiC) V0(ZrC)
0.0 0.2 0.4 0.6 0.8 1.0XZrC
5
15
25
Eel
astic
(kJ
/mol
)EEE
[001]
[111]
L12
L12[110]
tI16
tP16
tI16
tP16
0.0 0.2 0.4 0.6 0.8 1.0XZrC
9
10
11
12
13
V/M
C (
A3 /A
tom
)
+5%
0.0 0.2 0.4 0.6 0.8 1.0X(PbMgO3)
0
E (
kJ/m
ol)
0.0 0.2 0.4 0.6 0.8 1.0X(BiTiO3)
0
E (
kJ/m
ol)
0.0 0.2 0.4 0.6 0.8 1.0X(PbMgO3)
0
E (
kJ/m
ol)
Eform
Enon
0.0 0.5 1.0Displacement Vector
0
Ene
rgy
(kJ/
PbM
gO3)
PbMgO3
PbTiO3
0.0 0.5 1.0Displacement Vector
0.0
Ene
rgy
(kJ/
AB
O3)
PbTiO3
PbNbO3
0
50
100
150
200
250
300
350
400
450
500
0 5 10 15 B
(G
Pa)
GN
0
20
40
60
80
100
120
0 5 10 15
V (
A3 a
t.-1)
GN
0
200
400
600
800
1000
1200
0 5 10 15
kB =
B
V 3
GN
Li Be
Na Mg Al
K Ti V Cr Mn Fe Co Ni Cu Zn Ga
Rb Zr Nb Mo Tc Ru Rh Pd Ag Cd Sn
Cs Hf Ta W Re Os Ir Pt Au Hg Tl Pb
GN 1 2 4 5 6 7 8 9 10 11 12 13 14
0
500
1000
1500
0 1 2 3 4 5
D
kB/M
Be
0
500
1000
1500
0 1 2 3 4 5
S
kB/M
Be
Li Na Mg K Cu Rb Ag Cs Au Ti V Cr Mn Fe Co Ni Zr Nb Mo Tc Ru Rh Pd Hf Ta W Re Os Ir Pt Be Al Zn Ga Cd Sn Hg Tl Pb
0
0.5
1.0
1.5
2.0
2.5
3.0
3.5
4.0
0 1 2 3 4 5 6 7 8 9 10
kB/M
ne
B2 L10 B32
Sc
Ti
Cr Fe Co Ni
B2
B33
B32 B20
Y
Zr
Mo
Tc Ru Rh Pd
Ag
0
50
100
150
200
250
300
0 1 2 3 4 5 6 7 8 9 10
B (
GP
a)
ne
Fe
Ru
Ag
2 4 6 8 10ne
0
50
100
150
200
B a
nd C
’ (G
Pa)
BC’
ScAl
TiAl
VAl NbAl
FeAlCoAl
NiAl
