class NanoscaleStabilityTest(PymatgenTest):
def setUp(self):
# Load all entries
La_hcp_entry_dict = get_entry_dict(
os.path.join(get_path(""), "La_hcp_entries.txt"))
La_fcc_entry_dict = get_entry_dict(
os.path.join(get_path(""), "La_fcc_entries.txt"))
with open(os.path.join(get_path(""),
'ucell_entries.txt')) as ucell_entries:
ucell_entries = json.loads(ucell_entries.read())
La_hcp_ucell_entry = ComputedStructureEntry.from_dict(
ucell_entries["La_hcp"])
La_fcc_ucell_entry = ComputedStructureEntry.from_dict(
ucell_entries["La_fcc"])
# Set up the NanoscaleStabilityClass
self.La_hcp_analyzer = SurfaceEnergyPlotter(La_hcp_entry_dict,
La_hcp_ucell_entry)
self.La_fcc_analyzer = SurfaceEnergyPlotter(La_fcc_entry_dict,
La_fcc_ucell_entry)
self.nanoscale_stability = NanoscaleStability(
[self.La_fcc_analyzer, self.La_hcp_analyzer])
def test_stability_at_r(self):
# Check that we have a different polymorph that is
# stable below or above the equilibrium particle size
r = self.nanoscale_stability.solve_equilibrium_point(
self.La_hcp_analyzer, self.La_fcc_analyzer) * 10
# hcp phase of La particle should be the stable
# polymorph above the equilibrium radius
hcp_wulff = self.La_hcp_analyzer.wulff_from_chempot()
bulk = self.La_hcp_analyzer.ucell_entry
ghcp, rhcp = self.nanoscale_stability.wulff_gform_and_r(
hcp_wulff, bulk, r + 10, from_sphere_area=True)
fcc_wulff = self.La_fcc_analyzer.wulff_from_chempot()
bulk = self.La_fcc_analyzer.ucell_entry
gfcc, rfcc = self.nanoscale_stability.wulff_gform_and_r(
fcc_wulff, bulk, r + 10, from_sphere_area=True)
self.assertGreater(gfcc, ghcp)
# fcc phase of La particle should be the stable
# polymorph below the equilibrium radius
hcp_wulff = self.La_hcp_analyzer.wulff_from_chempot()
bulk = self.La_hcp_analyzer.ucell_entry
ghcp, rhcp = self.nanoscale_stability.wulff_gform_and_r(
hcp_wulff, bulk, r - 10, from_sphere_area=True)
fcc_wulff = self.La_fcc_analyzer.wulff_from_chempot()
bulk = self.La_fcc_analyzer.ucell_entry
gfcc, rfcc = self.nanoscale_stability.wulff_gform_and_r(
fcc_wulff, bulk, r - 10, from_sphere_area=True)
self.assertLess(gfcc, ghcp)
class NanoscaleStabilityTest(PymatgenTest):
def setUp(self):
# Load all entries
La_hcp_entry_dict = get_entry_dict(os.path.join(get_path(""),
"La_hcp_entries.txt"))
La_fcc_entry_dict = get_entry_dict(os.path.join(get_path(""),
"La_fcc_entries.txt"))
with open(os.path.join(get_path(""), 'ucell_entries.txt')) as ucell_entries:
ucell_entries = json.loads(ucell_entries.read())
La_hcp_ucell_entry = ComputedStructureEntry.from_dict(ucell_entries["La_hcp"])
La_fcc_ucell_entry = ComputedStructureEntry.from_dict(ucell_entries["La_fcc"])
# Set up the NanoscaleStabilityClass
self.La_hcp_analyzer = SurfaceEnergyPlotter(La_hcp_entry_dict,
La_hcp_ucell_entry)
self.La_fcc_analyzer = SurfaceEnergyPlotter(La_fcc_entry_dict,
La_fcc_ucell_entry)
self.nanoscale_stability = NanoscaleStability([self.La_fcc_analyzer,
self.La_hcp_analyzer])
def test_stability_at_r(self):
# Check that we have a different polymorph that is
# stable below or above the equilibrium particle size
r = self.nanoscale_stability.solve_equilibrium_point(self.La_hcp_analyzer,
self.La_fcc_analyzer)*10
# hcp phase of La particle should be the stable
# polymorph above the equilibrium radius
hcp_wulff = self.La_hcp_analyzer.wulff_from_chempot()
bulk = self.La_hcp_analyzer.ucell_entry
ghcp, rhcp = self.nanoscale_stability.wulff_gform_and_r(hcp_wulff, bulk, r+10,
from_sphere_area=True)
fcc_wulff = self.La_fcc_analyzer.wulff_from_chempot()
bulk = self.La_fcc_analyzer.ucell_entry
gfcc, rfcc = self.nanoscale_stability.wulff_gform_and_r(fcc_wulff, bulk, r+10,
from_sphere_area=True)
self.assertGreater(gfcc, ghcp)
# fcc phase of La particle should be the stable
# polymorph below the equilibrium radius
hcp_wulff = self.La_hcp_analyzer.wulff_from_chempot()
bulk = self.La_hcp_analyzer.ucell_entry
ghcp, rhcp = self.nanoscale_stability.wulff_gform_and_r(hcp_wulff, bulk, r-10,
from_sphere_area=True)
fcc_wulff = self.La_fcc_analyzer.wulff_from_chempot()
bulk = self.La_fcc_analyzer.ucell_entry
gfcc, rfcc = self.nanoscale_stability.wulff_gform_and_r(fcc_wulff, bulk, r-10,
from_sphere_area=True)
self.assertLess(gfcc, ghcp)
def setUp(self):
# Load all entries
La_hcp_entry_dict = get_entry_dict(os.path.join(get_path(""), "La_hcp_entries.txt"))
La_fcc_entry_dict = get_entry_dict(os.path.join(get_path(""), "La_fcc_entries.txt"))
with open(os.path.join(get_path(""), "ucell_entries.txt")) as ucell_entries:
ucell_entries = json.loads(ucell_entries.read())
La_hcp_ucell_entry = ComputedStructureEntry.from_dict(ucell_entries["La_hcp"])
La_fcc_ucell_entry = ComputedStructureEntry.from_dict(ucell_entries["La_fcc"])
# Set up the NanoscaleStabilityClass
self.La_hcp_analyzer = SurfaceEnergyPlotter(La_hcp_entry_dict, La_hcp_ucell_entry)
self.La_fcc_analyzer = SurfaceEnergyPlotter(La_fcc_entry_dict, La_fcc_ucell_entry)
self.nanoscale_stability = NanoscaleStability([self.La_fcc_analyzer, self.La_hcp_analyzer])
def setUp(self):
# Load all entries
La_hcp_entry_dict = get_entry_dict(os.path.join(get_path(""),
"La_hcp_entries.txt"))
La_fcc_entry_dict = get_entry_dict(os.path.join(get_path(""),
"La_fcc_entries.txt"))
with open(os.path.join(get_path(""), 'ucell_entries.txt')) as ucell_entries:
ucell_entries = json.loads(ucell_entries.read())
La_hcp_ucell_entry = ComputedStructureEntry.from_dict(ucell_entries["La_hcp"])
La_fcc_ucell_entry = ComputedStructureEntry.from_dict(ucell_entries["La_fcc"])
# Set up the NanoscaleStabilityClass
self.La_hcp_analyzer = SurfaceEnergyPlotter(La_hcp_entry_dict,
La_hcp_ucell_entry)
self.La_fcc_analyzer = SurfaceEnergyPlotter(La_fcc_entry_dict,
La_fcc_ucell_entry)
self.nanoscale_stability = NanoscaleStability([self.La_fcc_analyzer,
self.La_hcp_analyzer])