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ElectronPhononExchange.cpp
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Created
Sat, Oct 5, 07:18
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3 KB
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text/x-c
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Mon, Oct 7, 07:18 (1 d, 23 h)
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rLAMMPS lammps
ElectronPhononExchange.cpp
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#include "Material.h"
#include "ElectronPhononExchange.h"
#include "ATC_Error.h"
#include "LammpsInterface.h"
#include <iostream>
#include <vector>
#include <math.h>
using
ATC_Utility
::
command_line
;
using
ATC_Utility
::
str2dbl
;
using
ATC_Utility
::
str2int
;
using
std
::
fstream
;
using
std
::
map
;
using
std
::
string
;
using
std
::
vector
;
namespace
ATC
{
ElectronPhononExchangeLinear
::
ElectronPhononExchangeLinear
(
fstream
&
fileId
,
map
<
string
,
double
>
&
parameters
)
:
ElectronPhononExchange
(),
exchangeCoef_
(
0
)
{
if
(
!
fileId
.
is_open
())
throw
ATC_Error
(
"cannot open material file"
);
vector
<
string
>
line
;
while
(
fileId
.
good
())
{
command_line
(
fileId
,
line
);
if
(
line
.
size
()
==
0
)
continue
;
if
(
line
[
0
]
==
"end"
)
return
;
else
if
(
line
[
0
]
==
"coefficient"
)
{
exchangeCoef_
=
str2dbl
(
line
[
1
]);
parameters
[
"electron_phonon_exchange_coefficient"
]
=
exchangeCoef_
;
}
else
{
throw
ATC_Error
(
"unrecognized material function "
+
line
[
0
]);
}
}
}
ElectronPhononExchangePowerLaw
::
ElectronPhononExchangePowerLaw
(
fstream
&
fileId
,
map
<
string
,
double
>
&
parameters
)
:
ElectronPhononExchange
(),
exchangeCoef_
(
0
),
exponent_
(
1
)
{
if
(
!
fileId
.
is_open
())
throw
ATC_Error
(
"cannot open material file"
);
vector
<
string
>
line
;
while
(
fileId
.
good
())
{
command_line
(
fileId
,
line
);
if
(
line
.
size
()
==
0
)
continue
;
if
(
line
[
0
]
==
"end"
)
return
;
else
if
(
line
[
0
]
==
"coefficient"
)
{
exchangeCoef_
=
str2dbl
(
line
[
1
]);
parameters
[
"electron_phonon_exchange_coefficient"
]
=
exchangeCoef_
;
}
else
if
(
line
[
0
]
==
"exponent"
)
{
exponent_
=
str2int
(
line
[
1
]);
}
else
{
throw
ATC_Error
(
"unrecognized material function "
+
line
[
0
]);
}
}
}
ElectronPhononExchangeHertel
::
ElectronPhononExchangeHertel
(
fstream
&
fileId
,
map
<
string
,
double
>
&
parameters
,
Material
*
material
)
:
ElectronPhononExchange
(),
exchangeCoef_
(
0
),
debeyeTemperature_
(
1
),
massEnhancement_
(
0
),
material_
(
material
)
{
if
(
!
fileId
.
is_open
())
throw
ATC_Error
(
"cannot open material file"
);
vector
<
string
>
line
;
while
(
fileId
.
good
())
{
command_line
(
fileId
,
line
);
if
(
line
.
size
()
==
0
)
continue
;
if
(
line
[
0
]
==
"end"
)
break
;
else
if
(
line
[
0
]
==
"debeye_temperature"
)
{
debeyeTemperature_
=
str2dbl
(
line
[
1
]);
parameters
[
"debeye_temperature"
]
=
debeyeTemperature_
;
}
else
if
(
line
[
0
]
==
"mass_enhancement"
)
{
massEnhancement_
=
str2dbl
(
line
[
1
]);
parameters
[
"mass_enhancement"
]
=
massEnhancement_
;
}
else
{
throw
ATC_Error
(
"unrecognized material function "
+
line
[
0
]);
}
}
// coupling coefficient, eqn. 15 of Hertel 2002
double
kb
=
LammpsInterface
::
instance
()
->
kBoltzmann
();
double
hbar
=
LammpsInterface
::
instance
()
->
hbar
();
double
PI
=
3.141592653589793238
;
exchangeCoef_
=
144.
*
1.0369
*
kb
/
(
PI
*
hbar
);
exchangeCoef_
*=
massEnhancement_
/
pow
(
debeyeTemperature_
,
2
);
}
bool
ElectronPhononExchangeHertel
::
electron_phonon_exchange
(
const
FIELD_MATS
&
fields
,
DENS_MAT
&
flux
)
{
FIELD_MATS
::
const_iterator
tField
=
fields
.
find
(
TEMPERATURE
);
FIELD_MATS
::
const_iterator
etField
=
fields
.
find
(
ELECTRON_TEMPERATURE
);
const
DENS_MAT
&
T
=
tField
->
second
;
const
DENS_MAT
&
Te
=
etField
->
second
;
// flux = g C_e (T_e - T_p)^5 / T_e
flux
=
(
Te
-
T
).
pow
(
5
);
flux
/=
Te
;
flux
*=
exchangeCoef_
;
material_
->
electron_heat_capacity
(
fields
,
capacityWorkspace_
);
flux
*=
capacityWorkspace_
;
return
true
;
}
}
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