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Co-Authored-By: Paul Romano <paul.k.romano@gmail.com>
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2
docs/source/usersguide/materials.rst
View file

@ -56,7 +56,7 @@ In addition to U235 and U238, concentrations of U234 and U236 will be present
and are determined through a correlation based on measured data.
It is also possible to perform enrichment of any element that is composed
of two naturally-occurring isotopes (e.g. Li, B) in terms of atomic percent.
of two naturally-occurring isotopes (e.g., Li or B) in terms of atomic percent.
To invoke this, provide the additional argument `enrichment_target` to
:meth:`Material.add_element`. For example the following would enrich B10
to 30ao%::

72
openmc/element.py
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@ -58,9 +58,8 @@ class Element(str):
If enrichment_taget is not supplied then it is enrichment for U235
in weight percent. For example, input 4.95 for 4.95 weight percent
enriched U. Default is None (natural composition).
Value must be in <0;100>
enrichment_target: str, optional
Single nuclide name to enrich from a natural composition e.g. O16
Single nuclide name to enrich from a natural composition (e.g., 'O16')
enrichment_type: {'ao', 'wo'}, optional
'ao' for enrichment as atom percent and 'wo' for weight percent.
Default is 'ao'
@ -79,14 +78,13 @@ class Element(str):
ValueError
No data is available for any of natural isotopes of the element
ValueError
If only some natural isotopes are avaiable in cross-sections data
library and element is not O, W or Ta
If only some natural isotopes are available in the cross-section data
library and the element is not O, W, or Ta
ValueError
Enrichment of isotope which is not present in natural composition
of the element is requested
If a non-naturally-occurring isotope is requested
ValueError
Enrichment is requested of the element that is not composed of
two isotopes.
If enrichment is requested of an element with more than two
naturally-occurring isotopes.
ValueError
If enrichment procedure for Uranium is used when element is not
Uranium.
@ -102,11 +100,11 @@ class Element(str):
respectively, of the U235 weight fraction. The remainder of the
isotopic weight is assigned to U238.
When the `enrichment` argument is specified with `enrichment_target` a
general enrichment procedure is used. It will raise exception unless
element is composed of exactly 2 isotopes. `enrichment` is interpreted
as percent. By default it is atomic. Can be controlled by variable
`enrichment_type`.
When the `enrichment` argument is specified with `enrichment_target`, a
general enrichment procedure is used for elements composed of exactly
two naturally-occurring isotopes. `enrichment` is interpreted as atom
percent by default but can be controlled by the `enrichment_type`
argument.
"""
# Check input
@ -210,14 +208,14 @@ class Element(str):
# Check that the element is Uranium
if self.name != 'U':
msg = 'Enrichment procedure for Uranium was requested, '\
'but the isotope is {0} not U'.format(self)
msg = ('Enrichment procedure for Uranium was requested, '
'but the isotope is {} not U'.format(self))
raise ValueError(msg)
# Check that enrichment_type is not 'ao'
if enrichment_type == 'ao':
msg = 'Enrichment procedure for Uranium requires that '\
'enrichment value is provided as wo%.'
msg = ('Enrichment procedure for Uranium requires that '
'enrichment value is provided as wo%.')
raise ValueError(msg)
# Calculate the mass fractions of isotopes
@ -241,49 +239,43 @@ class Element(str):
# Provide more informative error message for U235
if enrichment_target == 'U235':
msg = "There is a special procedure for enrichment of U235 "\
"in U. To invoke it, the arguments 'enrichment_taget'"\
"and 'enrichment_type' should be omitted. Provide "\
"only 'enrichment' as 'wo%'. See User Guide for more "\
"details"
msg = ("There is a special procedure for enrichment of U235 "
"in U. To invoke it, the arguments 'enrichment_target'"
"and 'enrichment_type' should be omitted. Provide "
"a value only for 'enrichment' in weight percent.")
raise ValueError(msg)
# Check if it is two-isotope mixture
if len(abundances) != 2:
msg = 'Element {0} does not consist of 2 naturally-occurring '\
'isotopes. Therefore it cannot be enriched with the '\
'in-build procedure. Please enter isotopic abundances '\
'manually.'.format(self)
msg = ('Element {} does not consist of two naturally-occurring '
'isotopes. Please enter isotopic abundances manually.'
.format(self))
raise ValueError(msg)
# Check if the target nuclide is present in the mixture
if enrichment_target not in abundances.keys():
msg = 'Could not find the the target nuclide {0} in natural '\
'isotopic composition of element {1}. Following ' \
'isotopes are available: {2} '\
.format(enrichment_target, self, list(abundances.keys()))
if enrichment_target not in abundances:
msg = ('The target nuclide {} is not one of the naturally-occurring '
'isotopes ({})'.format(enrichment_target, list(abundances)))
raise ValueError(msg)
# If weight percent enrichment is requested convert to mass fractions
if enrichment_type == 'wo':
# Convert the atomic abundances to weight fractions
# Compute the element atomic mass
element_am = 0.0
for nuclide in abundances.keys():
element_am += atomic_mass(nuclide) * abundances[nuclide]
element_am = sum(atomic_mass(nuc)*abundances[nuc] for nuc in abundances)
# Convert Molar Fractions to mass fractions
for nuclide in abundances.keys():
for nuclide in abundances:
abundances[nuclide] *= atomic_mass(nuclide) / element_am
# Normalise to one
# Normalize to one
sum_abundances = sum(abundances.values())
for nuclide in abundances.keys():
for nuclide in abundances:
abundances[nuclide] /= sum_abundances
# Enrich the mixture
# The procedure is more generic that it needs to be. It allows
# to enrich mixtures of more then 2 isotopes, keeping the rations
# to enrich mixtures of more then 2 isotopes, keeping the ratios
# of non-enriched nuclides the same as in natural composition
# Get fraction of non-enriched isotopes in nat. composition
@ -300,12 +292,12 @@ class Element(str):
# Convert back to atomic fractions if requested
if enrichment_type == 'wo':
# Convert the mass fractions to mole fractions
for nuclide in abundances.keys():
for nuclide in abundances:
abundances[nuclide] /= atomic_mass(nuclide)
# Normalize the mole fractions to one
sum_abundances = sum(abundances.values())
for nuclide in abundances.keys():
for nuclide in abundances:
abundances[nuclide] /= sum_abundances
# Compute the ratio of the nuclide atomic masses to the element

4
openmc/material.py
View file

@ -518,10 +518,8 @@ class Material(IDManagerMixin):
in weight percent. For example, input 4.95 for 4.95 weight percent
enriched U.
Default is None (natural composition).
Value must be in <0;100> for general nuclide
Value must be in <0;100./1.008) for Uranium
enrichment_target: str, optional
Single nuclide name to enrich from a natural composition e.g. O16
Single nuclide name to enrich from a natural composition (e.g., 'O16')
enrichment_type: {'ao', 'wo'}, optional
'ao' for enrichment as atom percent and 'wo' for weight percent.
Default is 'ao'

66
tests/unit_tests/test_element.py
View file

@ -1,5 +1,5 @@
import openmc.element
import pytest as pt
import openmc
from pytest import approx, raises
from openmc.data import NATURAL_ABUNDANCE, atomic_mass
@ -9,76 +9,76 @@ TOL = 1e-9
def test_expand_no_enrichment():
""" Expand Li in natural compositions"""
lithium = openmc.element.Element('Li')
lithium = openmc.Element('Li')
# Verify the expansion into ATOMIC fraction against natural composition
for isotope in lithium.expand(100.0, 'ao'):
assert isotope[1] == pt.approx(NATURAL_ABUNDANCE[isotope[0]] * 100.0, rel=TOL)
assert isotope[1] == approx(NATURAL_ABUNDANCE[isotope[0]] * 100.0, rel=TOL)
# Verify the expansion into WEIGHT fraction against natural composition
natural = {'Li6': NATURAL_ABUNDANCE['Li6'] * atomic_mass('Li6'),
'Li7': NATURAL_ABUNDANCE['Li7'] * atomic_mass('Li7')}
li_am = sum(natural.values())
for key in natural.keys():
for key in natural:
natural[key] /= li_am
for isotope in lithium.expand(100.0, 'wo'):
assert isotope[1] == pt.approx(natural[isotope[0]] * 100.0, rel=TOL)
assert isotope[1] == approx(natural[isotope[0]] * 100.0, rel=TOL)
def test_expand_enrichment():
""" Expand and verify enrichment of Li """
lithium = openmc.element.Element('Li')
lithium = openmc.Element('Li')
# Verify the enrichment by atoms
ref = {'Li6': 75.0, 'Li7': 25.0}
for isotope in lithium.expand(100.0, 'ao', 25.0, 'Li7', 'ao'):
assert isotope[1] == pt.approx(ref[isotope[0]], rel=TOL)
assert isotope[1] == approx(ref[isotope[0]], rel=TOL)
# Verify the enrichment by weight
for isotope in lithium.expand(100.0, 'wo', 25.0, 'Li7', 'wo'):
assert isotope[1] == pt.approx(ref[isotope[0]], rel=TOL)
assert isotope[1] == approx(ref[isotope[0]], rel=TOL)
def test_expand_exceptions():
""" Test that correct exceptions are raised for invalid input """
# 1 Isotope Element
with pt.raises(ValueError):
element = openmc.element.Element('Be')
fail = element.expand(70.0, 'ao', 4.0, 'Be9')
with raises(ValueError):
element = openmc.Element('Be')
element.expand(70.0, 'ao', 4.0, 'Be9')
# 3 Isotope Element
with pt.raises(ValueError):
element = openmc.element.Element('Cr')
fail = element.expand(70.0, 'ao', 4.0, 'Cr52')
with raises(ValueError):
element = openmc.Element('Cr')
element.expand(70.0, 'ao', 4.0, 'Cr52')
# Non-present Enrichment Target
with pt.raises(ValueError):
element = openmc.element.Element('H')
fail = element.expand(70.0, 'ao', 4.0, 'H4')
with raises(ValueError):
element = openmc.Element('H')
element.expand(70.0, 'ao', 4.0, 'H4')
# Enrichment Procedure for Uranium if not Uranium
with pt.raises(ValueError):
element = openmc.element.Element('Li')
fail = element.expand(70.0, 'ao', 4.0)
with raises(ValueError):
element = openmc.Element('Li')
element.expand(70.0, 'ao', 4.0)
# Missing Enrichment Target
with pt.raises(ValueError):
element = openmc.element.Element('Li')
fail = element.expand(70.0, 'ao', 4.0, enrichment_type='ao')
with raises(ValueError):
element = openmc.Element('Li')
element.expand(70.0, 'ao', 4.0, enrichment_type='ao')
# Invalid Enrichment Type Entry
with pt.raises(ValueError):
element = openmc.element.Element('Li')
fail = element.expand(70.0, 'ao', 4.0, 'Li7', 'Grand Moff Tarkin')
with raises(ValueError):
element = openmc.Element('Li')
element.expand(70.0, 'ao', 4.0, 'Li7', 'Grand Moff Tarkin')
# Trying to enrich Uranium
with pt.raises(ValueError):
element = openmc.element.Element('U')
fail = element.expand(70.0, 'ao', 4.0, 'U235', 'wo')
with raises(ValueError):
element = openmc.Element('U')
element.expand(70.0, 'ao', 4.0, 'U235', 'wo')
# Trying to enrich Uranium with wrong enrichment_target
with pt.raises(ValueError):
element = openmc.element.Element('U')
fail = element.expand(70.0, 'ao', 4.0, enrichment_type='ao')
with raises(ValueError):
element = openmc.Element('U')
element.expand(70.0, 'ao', 4.0, enrichment_type='ao')