def test_default(self):
for rx in [
get_ionic_radii("Sr", charge=2, coordination=8),
get_ionic_radii("Mn", charge=2, coordination=8),
get_ionic_radii("Mg", charge=2, coordination=8),
get_ionic_radii("Ba", charge=2, coordination=8),
]:
D_j = self.D0 * strain_coefficient(
self.ri, rx, r0=self.r0, E=self.E, T=self.Tk
)
self.assertTrue(D_j > 0.0)
self.assertTrue(D_j < self.D0)
def test_modulus_not_specified(self):
rx = get_ionic_radii("Sr", charge=2, coordination=8)
D_j = self.D0 * strain_coefficient(self.ri, rx, r0=self.r0, z=2, T=self.Tk)
self.assertTrue(D_j > 0.0)
self.assertTrue(D_j < self.D0)
#
fontsize = 8
fig, ax = plt.subplots(1)
site2labels = ["Na", "Ca", "Eu", "Sr"]
# get the Shannon ionic radii for the elements in the 2+ site
site2radii = [
get_ionic_radii("Na", charge=1, coordination=8),
*[
get_ionic_radii(el, charge=2, coordination=8)
for el in ["Ca", "Eu", "Sr"]
],
]
# plot the relative paritioning curve for cations in the 2+ site
site2Ds = D_Ca * np.array(
[strain_coefficient(rCa, rx, r0=r02, E=E_2, T=Tk) for rx in site2radii])
ax.scatter(site2radii, site2Ds, color="g", label="$X^{2+}$ Cations")
# create an index of radii, and plot the relative paritioning curve for the site
xs = np.linspace(0.9, 1.3, 200)
curve2Ds = D_Ca * strain_coefficient(rCa, xs, r0=r02, E=E_2, T=Tk)
ax.plot(xs, curve2Ds, color="0.5", ls="--")
# add the element labels next to the points
for l, r, d in zip(site2labels, site2radii, site2Ds):
ax.annotate(l,
xy=(r, d),
xycoords="data",
ha="left",
va="bottom",
fontsize=fontsize)
fig
########################################################################################