10. Depletion and Transmutation¶
OpenMC supports transport-coupled and transport-independent depletion, or
burnup, calculations through the openmc.deplete
Python module. OpenMC
uses transmutation reaction rates to solve a set of transmutation equations
that determine the evolution of nuclide densities within a material. The
nuclide densities predicted at some future time are then used to determine
updated reaction rates, and the process is repeated for as many timesteps as
are requested.
The depletion module is designed such that the reaction rate solution (the transport “operator”) is completely isolated from the solution of the transmutation equations and the method used for advancing time.
openmc.deplete
supports multiple time-integration methods for determining
material compositions over time. Each method appears as a different class.
For example, openmc.deplete.CECMIntegrator
runs a depletion calculation
using the CE/CM algorithm (deplete over a timestep using the middle-of-step
reaction rates). An instance of TransportOperator
is passed to one of these Integrator classes along with the timesteps and power
level:
power = 1200.0e6 # watts
timesteps = [10.0, 10.0, 10.0] # days
openmc.deplete.CECMIntegrator(op, timesteps, power, timestep_units='d').integrate()
The depletion problem is executed, and once it is done a
depletion_results.h5
file is written. The results can be analyzed using the
openmc.deplete.Results
class. This class has methods that allow for
easy retrieval of k-effective, nuclide concentrations, and reaction rates over
time:
results = openmc.deplete.Results("depletion_results.h5")
time, keff = results.get_keff()
Note that the coupling between the reaction rate solver and the transmutation solver happens in-memory rather than by reading/writing files on disk. OpenMC has two categories of transport operators for obtaining transmutation reaction rates.
10.1. Transport-coupled depletion¶
This category of operator solves the transport equation to obtain transmutation
reaction rates. At present, the openmc.deplete
module offers a single
transport-coupled operator, openmc.deplete.CoupledOperator
(which uses
the OpenMC transport solver), but in principle additional transport-coupled
operator classes based on other transport codes could be implemented and no
changes to the depletion solver itself would be needed. The
openmc.deplete.CoupledOperator
class requires a Model
instance containing material, geometry, and settings information:
model = openmc.Model()
...
op = openmc.deplete.CoupledOperator(model)
Any material that contains a fissionable nuclide is depleted by default, but
this can behavior can be changed with the Material.depletable
attribute.
Important
The volume must be specified for each material that is depleted by setting
the Material.volume
attribute. This is necessary in order to
calculate the proper normalization of tally results based on the source rate.
10.1.1. Fixed-Source Transmutation¶
When the power
or power_density
argument is used for one of the
Integrator classes, it is assumed that OpenMC is running in k-eigenvalue mode,
and normalization of tally results is performed based on energy deposition. It
is also possible to run a fixed-source simulation and perform normalization
based on a known source rate. First, as with all fixed-source calculations, we
need to set the run mode:
settings.run_mode = 'fixed source'
Additionally, all materials that you wish to deplete need to be marked as such
using the Material.depletable
attribute:
mat = openmc.Material()
mat.depletable = True
When constructing the CoupledOperator
, you should
indicate that normalization of tally results will be done based on the source
rate rather than a power or power density:
op = openmc.deplete.CoupledOperator(model, normalization_mode='source-rate')
Finally, when creating a depletion integrator, use the source_rates
argument:
integrator = openmc.deplete.PredictorIntegrator(op, timesteps, sources_rates=...)
As with the power
argument, you can provide a different source rate for each
timestep in the calculation. A zero source rate for a given timestep will result
in a decay-only step, where all reaction rates are zero.
10.1.2. Caveats¶
10.1.2.1. Energy Deposition¶
The default energy deposition mode, "fission-q"
, instructs the
CoupledOperator
to normalize reaction rates using the
product of fission reaction rates and fission Q values taken from the depletion
chain. This approach does not consider indirect contributions to energy
deposition, such as neutron heating and energy from secondary photons. In doing
this, the energy deposited during a transport calculation will be lower than
expected. This causes the reaction rates to be over-adjusted to hit the
user-specific power, or power density, leading to an over-depletion of burnable
materials.
There are some remedies. First, the fission Q values can be directly set in a variety of ways. This requires knowing what the total fission energy release should be, including indirect components. Some examples are provided below:
# use a dictionary of fission_q values
fission_q = {"U235": 202e+6} # energy in eV
# create a Model object
model = openmc.Model(geometry, settings)
# create a modified chain and write it to a new file
chain = openmc.deplete.Chain.from_xml("chain.xml", fission_q)
chain.export_to_xml("chain_mod_q.xml")
op = openmc.deplete.CoupledOperator(model, "chain_mod_q.xml")
# alternatively, pass the modified fission Q directly to the operator
op = openmc.deplete.CoupledOperator(model, "chain.xml",
fission_q=fission_q)
A more complete way to model the energy deposition is to use the modified heating reactions described in Heating and Energy Deposition. These values can be used to normalize reaction rates instead of using the fission reaction rates with:
op = openmc.deplete.CoupledOperator(model, "chain.xml",
normalization_mode="energy-deposition")
These modified heating libraries can be generated by running the latest version
of openmc.data.IncidentNeutron.from_njoy()
, and will eventually be bundled
into the distributed libraries.
10.1.2.2. Local Spectra and Repeated Materials¶
It is not uncommon to explicitly create a single burnable material across many
locations. From a pure transport perspective, there is nothing wrong with
creating a single 3.5 wt.% enriched fuel fuel_3
, and placing that fuel in
every fuel pin in an assembly or even full core problem. This certainly
expedites the model making process, but can pose issues with depletion. Under
this setup, openmc.deplete
will deplete a single fuel_3
material
using a single set of reaction rates, and produce a single new composition for
the next time step. This can be problematic if the same fuel_3
is used in
very different regions of the problem.
As an example, consider a full-scale power reactor core with vacuum boundary
conditions, and with fuel pins solely composed of the same fuel_3
material.
The fuel pins towards the center of the problem will surely experience a more
intense neutron flux and greater reaction rates than those towards the edge of
the domain. This indicates that the fuel in the center should be at a more
depleted state than periphery pins, at least for the fist depletion step.
However, without any other instructions, OpenMC will deplete fuel_3
as a
single material, and all of the fuel pins will have an identical composition at
the next transport step.
This can be countered by instructing the operator to treat repeated instances of the same material as a unique material definition with:
op = openmc.deplete.CoupledOperator(model, chain_file,
diff_burnable_mats=True)
For our example problem, this would deplete fuel on the outer region of the
problem with different reaction rates than those in the center. Materials will
be depleted corresponding to their local neutron spectra, and have unique
compositions at each transport step. The volume of the original fuel_3
material must represent the volume of all the fuel_3
in the problem.
When creating the unique materials, this volume will be equally distributed
across all material instances.
Note
This will increase the total memory usage and run time due to an increased number of tallies and material definitions.
10.2. Transport-independent depletion¶
This category of operator uses multigroup microscopic cross sections along with
multigroup flux spectra to obtain transmutation reaction rates. The cross
sections are pre-calculated, so there is no need for direct coupling between a
transport-independent operator and a transport solver. The openmc.deplete
module offers a single transport-independent operator,
IndependentOperator
, and only one operator is needed
since, in theory, any transport code could calculate the multigroup microscopic
cross sections. The IndependentOperator
class has two
constructors. The default constructor requires a openmc.Materials
instance, a list of multigroup flux arrays, and a list of
MicroXS
instances containing multigroup microscopic
cross sections in units of barns. This might look like the following:
materials = openmc.Materials([m1, m2, m3])
...
# Assign fluxes (generated from any code)
flux_m1 = numpy.array([...])
flux_m2 = numpy.array([...])
flux_m3 = numpy.array([...])
fluxes = [flux_m1, flux_m2, flux_m3]
# Assign microscopic cross sections
micro_m1 = openmc.deplete.MicroXS.from_csv('xs_m1.csv')
micro_m2 = openmc.deplete.MicroXS.from_csv('xs_m2.csv')
micro_m3 = openmc.deplete.MicroXS.from_csv('xs_m3.csv')
micros = [micro_m1, micro_m2, micro_m3]
# Create operator
op = openmc.deplete.IndependentOperator(materials, fluxes, micros)
For more details on the MicroXS
class, including how to
use OpenMC’s transport solver to generate microscopic cross sections and fluxes
for use with IndependentOperator
, see Loading and Generating Microscopic Cross Sections.
Note
The same statements from Transport-coupled depletion about which materials are depleted and the requirement for depletable materials to have a specified volume also apply here.
An alternate constructor,
from_nuclides()
, accepts a volume and
dictionary of nuclide concentrations in place of the openmc.Materials
instance. Note that while the normal constructor allows multiple materials to be
depleted with a single operator, the
from_nuclides()
classmethod only works
for a single material:
nuclides = {'U234': 8.92e18,
'U235': 9.98e20,
'U238': 2.22e22,
'U236': 4.57e18,
'O16': 4.64e22,
'O17': 1.76e19}
volume = 0.5
op = openmc.deplete.IndependentOperator.from_nuclides(volume,
nuclides,
flux,
micro_xs,
chain_file,
nuc_units='atom/cm3')
A user can then define an integrator class as they would for a coupled transport-depletion calculation and follow the same steps from there.
Note
Ideally, multigroup cross section data should be available for every reaction in the depletion chain. If cross section data is not present for a nuclide in the depletion chain with at least one reaction, that reaction will not be simulated.
10.2.1. Loading and Generating Microscopic Cross Sections¶
As mentioned above, any transport code could be used to calculate multigroup
microscopic cross sections and fluxes. The openmc.deplete
module provides
the MicroXS
class, which can either be instantiated
from pre-calculated cross sections in a .csv
file or from data arrays
directly:
micro_xs = MicroXS.from_csv(micro_xs_path)
nuclides = ['U234', 'U235', 'U238']
reactions = ['fission', '(n,gamma)']
data = np.array([[0.1, 0.2],
[0.3, 0.4],
[0.01, 0.5]])
micro_xs = MicroXS(data, nuclides, reactions)
Important
The cross section values are assumed to be in units of barns. Make sure your
cross sections are in the correct units before passing to a
IndependentOperator
object.
Additionally, a convenience function,
get_microxs_and_flux()
, can provide the needed fluxes and
cross sections using OpenMC’s transport solver:
model = openmc.Model()
...
fluxes, micros = openmc.deplete.get_microxs_and_flux(model, materials)
If you are running get_microxs_and_flux()
on a cluster
where temporary files are created on a local filesystem that is not shared
across nodes, you’ll need to set an environment variable pointing to a local
directoy so that each MPI process knows where to store output files used to
calculate the microscopic cross sections. In order of priority, they are
TMPDIR
. TEMP
, and TMP
. Users interested in further
details can read the documentation for the tempfile module.
10.2.2. Caveats¶
10.2.2.1. Reaction Rate Normalization¶
The IndependentOperator
class supports two methods for
normalizing reaction rates:
Important
Make sure you set the correct parameter in the openmc.abc.Integrator
class. Use the source_rates
parameter when
normalization_mode == source-rate
, and use power
or power_density
when normalization_mode == fission-q
.
source-rate
normalization, which assumes thesource_rate
provided by the time integrator is a flux, and obtains the reaction rates by multiplying the cross sections by thesource-rate
.fission-q
normalization, which uses thepower
orpower_density
provided by the time integrator to obtain normalized reaction rates by computing a normalization factor as the ratio of the user-specified power to the “observed” power based on fission reaction rates. The equation for the normalization factor is(1)¶\[f = \frac{P}{\sum\limits_m \sum\limits_i \left(Q_i N_{i,m} \sum\limits_g \sigma^f_{i,g,m} \phi_{g,m} \right)}\]where \(P\) is the power, \(Q_i\) is the fission Q value for nuclide \(i\), \(\sigma_{i,g,m}^f\) is the microscopic fission cross section for nuclide \(i\) in energy group \(g\) for material \(m\), \(\phi_{g,m}\) is the neutron flux in group \(g\) for material \(m\), and \(N_{i,m}\) is the number of atoms of nuclide \(i\) for material \(m\). Reaction rates are then multiplied by \(f\) so that the total fission power matches \(P\). This equation makes the same assumptions and issues as discussed in Energy Deposition. Unfortunately, the proposed solution in that section does not apply here since we are decoupled from transport code. However, there is a method to converge to a more accurate value for flux by using substeps during time integration. This paper provides a good discussion of this method.
Warning
The accuracy of results when using fission-q
is entirely dependent on
your depletion chain. Make sure it has sufficient data to resolve the
dynamics of your particular scenario.
10.2.2.2. Multiple Materials¶
A transport-independent depletion simulation using source-rate
normalization
will calculate reaction rates for each material independently. This can be
useful for running many different cases of a particular scenario. A
transport-independent depletion simulation using fission-q
normalization
will sum the fission energy values across all materials into \(Q_i\) in
Equation (1), and Equation (1)
provides the normalization factor applied to reaction rates in each material.
This can be useful for running a scenario with multiple depletable materials
that are part of the same reactor. This behavior may change in the future.
10.2.2.3. Time integration¶
The values of the microscopic cross sections passed to
openmc.deplete.IndependentOperator
are fixed for the entire depletion
simulation. This implicit assumption may produce inaccurate results for certain
scenarios.
10.3. Transfer Rates¶
Transfer rates define removal or feed of nuclides to or from one or more depletable materials. This can be useful to model continuous fuel reprocessing, online fission products separation, etc.
Transfer rates are defined by calling the
add_transfer_rate()
method directly from
one of the Integrator classes:
...
integrator = openmc.deplete.PredictorIntegrator(op, time_steps, power)
integrator.add_transfer_rate(...)
10.3.1. Defining transfer rates¶
The add_transfer_rate()
method requires a
Material
instance (alternatively, a material id or
the name) as the depletable material from which nuclides are processed,
a list of elements that share the same transfer rate, and a transfer rate itself.
Caution
Make sure you set the transfer rate value with the right sign. A positive transfer rate assumes removal, while a negative one assumes feed.
The transfer_rate_units
argument specifies the units for the transfer rate.
The default is 1/s, but ‘1/min’, ‘1/h’, ‘1/d’ and ‘1/a’ are also valid
options.
For example, to define continuous removal of xenon from one material with a removal rate value of 0.1 s-1 (or a cycle time of 10 s), you’d use:
mat1 = openmc.Material(material_id=1, name='fuel')
...
integrator = openmc.deplete.PredictorIntegrator(op, time_steps, power)
# by openmc.Material object
integrator.add_transfer_rate(mat1, ['Xe'], 0.1)
# or by material id
integrator.add_transfer_rate(1, ['Xe'], 0.1)
# or by material name
integrator.add_transfer_rate('fuel', ['Xe'], 0.1)
Note that in this case the xenon isotopes that are removed will not be tracked.
10.3.2. Defining a destination material¶
To transfer elements from one depletable material to another, the
destination_material
parameter needs to be passed to the
add_transfer_rate()
method. For example,
to transfer xenon from one material to another, you’d use:
...
mat2 = openmc.Material(name='storage')
...
integrator.add_transfer_rate(mat1, ['Xe'], 0.1, destination_material=mat2)