EPJ Web of Conferences
14
, 03004 (2011)
DOI: 10.1051/epjconf/20111403004
© Owned by the authors, published by EDP Sciences, 2011
“ Fundamentals of Thermodynamic Modelling
of Materials ”
November 15-19, 2010
INSTN – CEA Saclay, France
Organized by
Bo SUNDMAN
[email protected]
Constantin MEIS
[email protected]
PROFESSOR & TOPIC
Suzanna FRIES
ICAMS - Ruhr University, Bochum, Germany
Extrapolations from
thermodynamic
models
03004-p.2
!" #$#$
%&' %( ) *++$ $
, - .
Lattice stabilities
Metastable regions
Metastable regions
Use in other applications
%&' %( ) *++$ $
a
no Baroni
%&' %( ) *++$ $
, - .
Stef
a
man
%&' %( ) *++$ $
, - .
03004-p.4
J
oubert
Jean-Marc
J
1
%&' %( ) *++$ $
, - .
Open field : Models can be improved.
More quantities are modelled, higher the consistency for applications
%&' %( ) *++$ $
03004-p.8
Ag-Sn-Cu
Sn
%&' %( ) *++$ $
, - .
Ag
Cu
%&' %( ) *++$ $
Ag-Sn-Cu
Sn
%&' %( ) *++$ $
, - .
Ag
Cu
Ag-Sn-Cu
Sn
%&' %( ) *++$ $
, - .
!"
#$%"&#
Al-Ti
Re-W: only VASP total energies and a Bragg-Williams ideal entropy
PHASE CHI % 4 1 4 12 12 !
CONSTITUENT CHI :RE,W : RE,W : RE,W : RE,W : !
PARAMETER G(CHI,RE:RE:RE:RE;0) 2.98150E+02 +.079453*SF29#; 6.00000E+03 N REF0 !
PARAMETER G(CHI,W:RE:RE:RE;0) 2.98150E+02 +.065794*SF29#; 6.00000E+03 N REF0 !
PARAMETER G(CHI,RE:W:RE:RE;0) 2.98150E+02 +.029908*SF29#; 6.00000E+03 N REF0 !
PARAMETER G(CHI,W:W:RE:RE;0) 2.98150E+02 +.020425*SF29#; 6.00000E+03 N REF0 !
PARAMETER G(CHI,RE:RE:W:RE;0) 2.98150E+02 +.131924*SF29#; 6.00000E+03 N REF0 !
PARAMETER G(CHI,W:RE:W:RE;0) 2.98150E+02 +.117119*SF29#; 6.00000E+03
N REF0 !
n
ergies from
a
mmerschmidt et
al,
Calculated diagram using CEF
PARAMETER G(CHI,RE:W:W:RE;0) 2.98150E+02 +.085917*SF29#; 6.00000E+03 N REF0 !
PARAMETER G(CHI,W:W:W:RE;0) 2.98150E+02 +.079211*SF29#; 6.00000E+03 N REF0 !
PARAMETER G(CHI,RE:RE:RE:W;0) 2.98150E+02 +.246515*SF29#; 6.00000E+03 N REF0 !
PARAMETER G(CHI,W:RE:RE:W;0) 2.98150E+02 +.227301*SF29#; 6.00000E+03 N REF0 !
PARAMETER G(CHI,RE:W:RE:W;0) 2.98150E+02 +.175929*SF29#; 6.00000E+03 N REF0 !
PARAMETER G(CHI,W:W:RE:W;0) 2.98150E+02 +.160246*SF29#; 6.00000E+03 N REF0 !
PARAMETER G(CHI,RE:RE:W:W;0) 2.98150E+02 +.35128*SF29#; 6.00000E+03 N REF0 !
PARAMETER G(CHI,W:RE:W:W;0) 2.98150E+02 +.335662*SF29#; 6.00000E+03 N REF0 !
PARAMETER G(CHI,RE:W:W:W;0) 2.98150E+02 +.315773*SF29#; 6.00000E+03 N REF0 !
PARAMETER G(CHI,W:W:W:W;0) 2.98150E+02 +.304247*SF29#; 6.00000E+03 N REF0 !
03004-p.12
THERM O-CALC (2010.11.12:16.03) : DATABASE:Use r data 2010.11.12
T=1000, N=1, P=1E5; 2000
THERMO-CALC (2010.11.12:16.38) : DATABASE:User data 2010.11.12 T=1000, P=1E5, N=1;
1:X(B) HMR(ALPHAB)
5
1
THERM O-CALC (2010.11.12:16.08) : DATABASE:User data 2010.11.12
T 1000 N 1 P 1E5
On going work by Arthur Bialon
¦
=
ijklm
i
j
l
m
n
ijklm
ref
y
y
y
y
y
H
H
σ
(
1
)
(
2
)
(
3
)
(
4
)
(
5
)
ref conf
G
σ
=
H
σ
−
TS
σ
-7 -6 -5 -4 -3 -2 -1 0 1 103 GM R (* )
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 M OLE_FRACTION B
1 1:X(B),GMR(ALPHAB) 2 2:X(B),GMR(CR23C6) 3 3:X(B),GMR(CRB) 5 5:X(B),GMR(FE2B) 6 6:X(B),GMR(FE3C)
7 7:X(B),GMR(FE3P) 1 2 3 5 6 7 8 8:X(B),GMR(FEB) 9 9:X(B),GMR(MOB) -2000 -1500 -1000 -500 0 500 1000 1500 HM R( *)
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 M OLE_FRACTION B
1 1:X(B),HMR(ALPHAB) 2 2:X(B),HMR(CR23C6) 5:X(B),HMR(FE3C) 6 6:X(B),HMR(FE3P) 1 2 4 4:X(B),HMR(FE2B) 5 6
7 7:X(B),HMR(FEB)
2010-11
-12 16:38:46.98 output by user friessu from E4300
0 1 2 3 4 5 6 SM R (* )
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 M OLE_FRACTION B T=1000, N=1, P=1E5;
1 1:X(B),SMR(ALPHAB) 2 2:X(B),SMR(CR23C6) 3 3:X(B),SMR(CRB) 4 4:X(B),SMR(FCC) 5 5:X(B),SMR(FE2B) 6 6:X(B),SMR(FE3C) 7 7:X(B),SMR(FE3P) 8 8:X(B),SMR(FEB) 9 9:X(B),SMR(MOB) 1 2 3 4 5 6 7 8 9 10 10:X(B),SMR(BCC) 10
234567
))- ) ))
- )
- )
2$)))--) 8
3
456-#- -9 )3
-)8
-
)
/
0 0.2 0.4 0.6 0.8 1.0 BP W (* )600 800 1000 1200 1400 1600 TEMPERATURE_CELSIUS
1
1:T-273.15,BPW(FCC_A1#1)
2 2:T-273.15,BPW(FCC_A1#3)
3 3:T-273.15,BPW(M6C) 4 4:T-273.15,BPW(LIQUID) 1 2 3 4 2 3 4 5 5:T-273.15,BPW(BCC_A2) 2 3 4 5 2 4 5 4 1 2 3 5 1 2 3 5 1 2 3 5 1 3 5 1 6 6:T-273.15,BPW(M23C6) 3
