<s>
Computational	B-Application
thermodynamics	I-Application
is	O
the	O
use	O
of	O
computers	O
to	O
simulate	O
thermodynamic	O
problems	O
specific	O
to	O
materials	O
science	O
,	O
particularly	O
used	O
in	O
the	O
construction	O
of	O
phase	B-Application
diagrams	I-Application
.	O
</s>
<s>
The	O
computational	O
modeling	O
of	O
metal-based	O
phase	B-Application
diagrams	I-Application
,	O
which	O
dates	O
back	O
to	O
the	O
beginning	O
of	O
the	O
previous	O
century	O
mainly	O
by	O
Johannes	O
van	O
Laar	O
and	O
to	O
the	O
modeling	O
of	O
regular	O
solutions	O
,	O
has	O
evolved	O
in	O
more	O
recent	O
years	O
to	O
the	O
CALPHAD	O
(	O
CALculation	O
of	O
PHAse	B-Application
Diagrams	I-Application
)	O
.	O
</s>
<s>
Computational	B-Application
thermodynamics	I-Application
may	O
be	O
considered	O
a	O
part	O
of	O
materials	O
informatics	O
and	O
is	O
a	O
cornerstone	O
of	O
the	O
concepts	O
behind	O
the	O
materials	O
genome	O
project	O
.	O
</s>
<s>
While	O
crystallographic	O
databases	O
are	O
used	O
mainly	O
as	O
a	O
reference	O
source	O
,	O
thermodynamic	O
databases	O
represent	O
one	O
of	O
the	O
earliest	O
examples	O
of	O
informatics	O
,	O
as	O
these	O
databases	O
were	O
integrated	O
into	O
thermochemical	O
computations	O
to	O
map	O
phase	O
stability	O
in	O
binary	O
and	O
ternary	O
alloys	B-Application
.	O
</s>
<s>
Many	O
concepts	O
and	O
software	O
used	O
in	O
computational	B-Application
thermodynamics	I-Application
are	O
credited	O
to	O
the	O
SGTE	O
Group	O
,	O
a	O
consortium	B-Application
devoted	O
to	O
the	O
development	O
of	O
thermodynamic	O
databases	O
;	O
the	O
open	O
elements	O
database	O
is	O
freely	O
available	O
based	O
on	O
the	O
paper	O
by	O
Dinsdale	O
.	O
</s>
<s>
This	O
so-called	O
"	O
unary	O
"	O
system	O
proves	O
to	O
be	O
a	O
common	O
basis	O
for	O
the	O
development	O
of	O
binary	O
and	O
multiple	O
systems	O
and	O
is	O
used	O
by	O
both	O
commercial	O
and	O
open	B-Application
software	I-Application
in	O
this	O
field	O
.	O
</s>
<s>
PyCalphad	O
,	O
a	O
Python	O
library	O
,	O
was	O
designed	O
to	O
facilitate	O
simple	O
computational	B-Application
thermodynamics	I-Application
calculation	O
using	O
open	B-Application
source	I-Application
code	I-Application
.	O
</s>
<s>
Other	O
scientists	O
even	O
considered	O
viscosity	B-Application
and	O
other	O
physical	O
parameters	O
,	O
which	O
are	O
beyond	O
the	O
domain	O
of	O
thermodynamics	O
.	O
</s>
<s>
There	O
is	O
still	O
a	O
gap	O
between	O
ab	O
initio	O
methods	O
and	O
operative	O
computational	B-Application
thermodynamics	I-Application
databases	O
.	O
</s>
<s>
Promising	O
results	O
from	O
ab	O
initio	O
quantum	O
mechanics	O
molecular	O
simulation	O
packages	O
like	O
VASP	B-Application
are	O
readily	O
integrated	O
in	O
thermodynamic	O
databases	O
with	O
approaches	O
like	O
Zentool	O
.	O
</s>
