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Predominance diagram may confuse people. Will use Brouwer diagram instead.
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nwinner committed Mar 7, 2022
1 parent 9ed0bc8 commit 7b22aa0
Showing 1 changed file with 7 additions and 7 deletions.
14 changes: 7 additions & 7 deletions pymatgen/analysis/defects/thermodynamics.py
Original file line number Diff line number Diff line change
Expand Up @@ -754,20 +754,20 @@ def plot(
return plt


class DefectPredominanceDiagram(MSONable):
class BrouwerDiagram(MSONable):
"""
Module for constructing defect predominance diagrams (DPDs). DPDs show the concentration of each
Module for constructing Brouwer Diagrams (BDs). BDs show the concentration of each
defect type at a given chemical potential. Traditionally, this is for binary oxides, with the
independent variable being the oxygen partial pressure. Defect predominance diagrams are related
to Brouwer Diagrams, but where Brouwer diagrams are constructed by assuming a single dominant
point defect in each region of interest, DPDs make no such assumption.
independent variable being the oxygen partial pressure. The original usage of "Brouwer diagrams"
comes from the "Brouwer approximation", where one assumes a single dominant
point defect in each region of interest, this class makes no such assumption.
"""

def __init__(
self, defect_phase_diagram: DefectPhaseDiagram, bulk_dos: CompleteDos, entries: List[ComputedStructureEntry]
):
"""
Initialize the DPD.
Initialize the BD.
Args:
defect_phase_diagram (DefectPhaseDiagram): A defect phase diagram for the system of interest.
Expand Down Expand Up @@ -947,7 +947,7 @@ def plot(
fixed_chempots = {},
):
"""
Plot the defect predomenance diagram along the chempot line of the specified element.
Plot the brouwer diagram along the chempot line of the specified element.
Args:
temperature: temperature of interest
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