This package and associated scripts are designed to analyze the interface stability.
If you use this library, please consider citing the following papers:
Zhu, Yizhou, Xingfeng He, and Yifei Mo. "Origin of outstanding stability in the lithium solid electrolyte materials: insights from thermodynamic analyses based on first-principles calculations." ACS applied materials & interfaces 7.42 (2015): 23685-23693.
DOI: 10.1021/acsami.5b07517
Zhu, Yizhou, Xingfeng He, and Yifei Mo. "First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries." Journal of Materials Chemistry A 4.9 (2016): 3253-3266.
DOI: 10.1039/C5TA08574H
Han, Fudong, et al. "Electrochemical stability of Li10GeP2S12 and Li7La3Zr2O12 solid electrolytes." Advanced Energy Materials 6.8 (2016).
DOI: 10.1002/aenm.201501590
Ping Ong, Shyue, et al. "Li− Fe− P− O2 phase diagram from first principles calculations." Chemistry of Materials 20.5 (2008): 1798-1807.
DOI: 10.1021/cm702327g
Mo, Yifei, Shyue Ping Ong, and Gerbrand Ceder. "First principles study of the Li10GeP2S12 lithium super ionic conductor material." Chemistry of Materials 24.1 (2011): 15-17.
DOI: 10.1021/cm203303y
Jain, Anubhav, et al. "Commentary: The Materials Project: A materials genome approach to accelerating materials innovation." Apl Materials 1.1 (2013): 011002.
DOI:10.1063/1.4812323
This package works with both Python 2.7+ and Python 3.x. However, it is suggested to use Python 3.x, as the dependent package Pymatgen will be py3k only in the future.
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Install all dependency packages
Use your favorite way to install pymatgen first.
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install this interface_stability package.
clone this package from github
$ git clone https://github.com/mogroupumd/interface_stability.git
install the package
$ python setup.py install --user
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Try to import python classes in your python console
$ python >>> from interface_stability import singlephase
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The setup.py will automatically create an executable file phase_stability and pseudo_binary into your PATH. Try to call it from terminal and read the documentations:
$ phase_stability -h $ pseudo_binary -h
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Setup Materials Project API key. This enables you to fetch data from the Materials Project database.
The documentation is at https://materialsproject.org/open
Your API key is at (login required) https://materialsproject.org/dashboard
You need to put the API key in ~/.pmgrc.yaml file. (Create this file if not exist)
PMG_MAPI_KEY: [Your API key goes here]
There are two executable python scripts, both work with a few sub-commands options. You can always use -h to see the help information. For example,
$ phase_stability -h
$ phase_stability evolution -hphase_stability stability composition
This gives the phase equilibria of a given composition.
$ phase_stability stability Li10GeP2S12
------------------------------------------------------------
Reduced formula of the given composition: Li10Ge(PS6)2
Calculated phase equilibria: Li4GeS4 Li3PS4
Li10Ge(PS6)2 -> 2 Li3PS4 + Li4GeS4
------------------------------------------------------------phase_stability mu composition open_element chemical_potential
This gives the phase equilibria of a given composition under given chemical potential.
Note: Chemical potential is always referenced to elementary phases and in eV units.
$ phase_stability mu Li3PS4 Li -5
------------------------------------------------------------
Reduced formula of the given composition: Li3PS4
Open element : Li
Chemical potential: -5 eV referenced to pure phase
------------------------------------------------------------
Reaction:Li3PS4 -> 3 Li + 0.5 S + 0.5 P2S7
Reaction energy: -13.465 eV per Li3PS4
------------------------------------------------------------phase_stability evolution [-posmu] composition open_element
This gives the evolution profile with changing chemical potential of an open element.
A figure of reaction energy will also be generated
$ phase_stability evolution Li3PS4 Li
------------------------------------------------------------
Reduced formula of the given composition: Li3PS4
=== Evolution Profile ===
mu_high (eV) mu_low (eV) d(n_Li) Phase equilibria Reaction
0.00 -0.87 8.00 Li2S, Li3P Li3PS4 + 8 Li -> Li3P + 4 Li2S
-0.87 -0.93 6.00 Li2S, LiP Li3PS4 + 6 Li -> LiP + 4 Li2S
-0.93 -1.17 5.43 Li2S, Li3P7 Li3PS4 + 5.429 Li -> 0.1429 Li3P7 + 4 Li2S
-1.17 -1.30 5.14 Li2S, LiP7 Li3PS4 + 5.143 Li -> 0.1429 LiP7 + 4 Li2S
-1.30 -1.72 5.00 Li2S, P Li3PS4 + 5 Li -> 4 Li2S + P
-1.72 -2.36 0.00 Li3PS4 Li3PS4 -> Li3PS4
-2.36 -3.74 -2.88 LiS4, P2S7 Li3PS4 -> 2.875 Li + 0.125 LiS4 + 0.5 P2S7
-3.74 -inf -3.00 P2S7, S Li3PS4 -> 3 Li + 0.5 S + 0.5 P2S7
=== Reaction energy ===
miu_Li (eV) Rxn energy (eV/atom)
0.00 -1.42
-0.87 -0.55
-0.93 -0.50
-1.17 -0.35
-1.30 -0.26
-1.72 0.00
-2.36 -0.00
-3.74 -0.50
-3.94 -0.57
Note:
Chemical potential referenced to element phase.
Reaction energy is normalized to per atom of the given composition.
------------------------------------------------------------phase_stability plotvc [-posmu] [-v VALENCE] composition open_element
Generate a figure of voltage profile (and display all raw data).
$ phase_stability plotvc Li3PS4 Li
d n(Li) Voltage ref. to Li (V)
-3.00 3.74
-2.88 3.74
-2.88 2.36
0.00 2.36
0.00 1.72
5.00 1.72
5.00 1.30
5.14 1.30
5.14 1.17
5.43 1.17
5.43 0.93
6.00 0.93
6.00 0.87
8.00 0.87pseudo_binary pd composition_1 composition_2
This is used to calculate the chemical stability of two phases.
The minimum point is marked in the comment column
$ pseudo_binary pd LiCoO2 Li3PS4
----------------------------------------------------------------------------------------------------
The starting phases compositions are LiCoO2 and Li3PS4
All mixing ratio based on all formula already normalized to ONE atom per fu!
=== Pseudo-binary evolution profile ===
x(Li3PS4) x(LiCoO2) Rxn. E. (meV/atom) Mutual Rxn. E. (meV/atom) Phase Equilibria Comment
1.00 0.00 -0.00 0.00 Li3PS4
0.50 0.50 -402.55 -402.55 CoS2, Co3S4, Li2S, Li3PO4
0.48 0.52 -405.94 -405.94 Co3S4, Li2S, Li2SO4, Li3PO4
0.41 0.59 -406.03 -406.03 Li2S, Li3PO4, Li2SO4, Co9S8 Minimum
0.34 0.66 -368.44 -368.44 Li3PO4, Li2O, Li2SO4, Co9S8
0.16 0.84 -237.56 -237.56 Co, Li2O, Li2SO4, Li3PO4
0.15 0.85 -233.60 -233.60 Co, Li2SO4, Li6CoO4, Li3PO4
0.06 0.94 -90.55 -90.55 CoO, Li3PO4, Li2SO4, Li6CoO4
0.00 1.00 0.00 0.00 LiCoO2pseudo_binary gppd composition_1 composition_2
This is used to calculate the chemical stability of two phases.
The minimum point is marked in the comment column
$ pseudo_binary pd LiCoO2 Li3PS4
----------------------------------------------------------------------------------------------------
The starting phases compositions are LiCoO2 and Li3PS4
All mixing ratio based on all formula already normalized to ONE atom per fu!
=== Pseudo-binary evolution profile ===
x(Li3PS4) x(LiCoO2) Rxn. E. (meV/atom) Mutual Rxn. E. (meV/atom) Phase Equilibria Comment
1.00 0.00 -0.00 0.00 Li3PS4
0.50 0.50 -402.55 -402.55 CoS2, Co3S4, Li2S, Li3PO4
0.48 0.52 -405.94 -405.94 Co3S4, Li2S, Li2SO4, Li3PO4
0.41 0.59 -406.03 -406.03 Li2S, Li3PO4, Li2SO4, Co9S8 Minimum
0.34 0.66 -368.44 -368.44 Li3PO4, Li2O, Li2SO4, Co9S8
0.16 0.84 -237.56 -237.56 Co, Li2O, Li2SO4, Li3PO4
0.15 0.85 -233.60 -233.60 Co, Li2SO4, Li6CoO4, Li3PO4
0.06 0.94 -90.55 -90.55 CoO, Li3PO4, Li2SO4, Li6CoO4
0.00 1.00 0.00 0.00 LiCoO2
(py3k) Yizhous-MBP:interface_stability yizhou$ pseudo_binary gppd LiCoO2 Li3PS4 Li -5
----------------------------------------------------------------------------------------------------
The starting phases compositions are LiCoO2 and Li3PS4
All mixing ratio based on all formula already normalized to ONE atom per fu!
Chemical potential is miu_Li = -5.0, using elementary phase as reference.
------------------------------------------------------------
=== Pseudo-binary evolution profile ===
x(Li3PS4) x(LiCoO2) Rxn. E. (meV/atom) Mutual Rxn. E. (meV/atom) Phase Equilibria Comment
1.00 -0.00 -1,547.69 0.00 P2S7, S
0.99 0.01 -1,601.10 -68.74 CoS2, P2S7, S8O
0.58 0.42 -1,679.16 -606.19 CoS2, CoP4O11, S8O
0.55 0.45 -1,679.82 -631.65 Co(PO3)2, CoS2, S8O Rxn. E. Min.
0.41 0.59 -1,568.49 -677.13 Co(PO3)2, CoS2, CoSO4
0.33 0.67 -1,496.84 -695.56 CoS2, CoSO4, Co3(PO4)2
0.29 0.71 -1,458.93 -704.30 Co3S4, CoSO4, Co3(PO4)2 Mutual Rxn. E. Min.
0.26 0.74 -1,420.64 -704.18 CoSO4, Co3(PO4)2, Co9S8
0.12 0.88 -1,182.46 -618.68 CoO, CoSO4, Co3(PO4)2
0.10 0.90 -1,104.35 -569.65 Co3(PO4)2, CoSO4, Co3O4
0.09 0.91 -1,075.28 -545.43 CoSO4, Co3O4, CoPO4
0.00 1.00 -428.07 0.00 CoO2Python library interface_stability is released under the MIT License. The terms of the license are as follows:
The MIT License (MIT) Copyright (c) 2018 UMD
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The above copyright notice and this permission notice shall be included in all copies or substantial portions of
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THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO
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