How many materials are left to discover?
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1 How many materials are left to discover? An exploration of quaternary space Presentation by Michael Sluydts Research performed by Michael Sluydts, Michiel Larmuseau, Karel Dumon, Titus Crepain, Kurt Lejaeghere and Stefaan Cottenier Center for Molecular Modeling Ghent University Belgium
2 Finding the right material 1) How many materials are there left to discover? 2) How do we find them? Can we create a Drake equation for materials?
3 Periodic table Consider the first 86 elements in the periodic table
4 All combinations Maximum at 43 elements: materials
5 All combinations Total dominated by maximum
6 Decomposition pathways Decomposition pathways increase even faster
7 The current status Source: OQMD Only about 500 quaternaries are found each year
8 QZP space Quaternary zintl phases provide an interesting subset of materials Zintl phases combine covalent and ionic bonding in a single crystal
9 Visualizing QZP space Let s create a map of QZP space: Extract all known structures from ICSD Discard partial occupancies (around 2/3) Generate features: atomic+ stoichiometry + spacegroup Cluster with DBSCAN Visualize with t-sne
10 Visualizing QZP space Similar structures are clustered, but many are unique.
11 Drake for quaternaries Estimating the number of materials based on observed QZP is like estimating the number of planets based on the milky way Simplified Drake equation N planets with life = N planets,universe N planets,mw N solar systems,mw N observed solar system N total observed f life Materials Drake equation N useful materials = N materials,space N materials,qzp N material clusters,qzp N observed cluster N total observed f use
12 What s left of quaternary space? Sample a few interesting families.
13 Families Template : CsPbPSe 4 Spacegroup: Pnma Stoichiometry: 1:1:1:4 Template : K 2 BaSnTe 4 Spacegroup: I-42m Stoichiometry: 2:1:1:4 Template : K 6 AlSb 4 Na 3 Spacegroup: P63mmc Stoichiometry: 6:1:4:3 6 known 1 known 4 known
14 Creating new materials A database of hypothetical materials is created CsPbPSe 4 K 2 BaSnTe 4 K 6 AlSb 4 Na 3 Combinations:
15 Workflow High-throughput ab initio screening Candidate material PBE Hull energy
16 BUILD STRUCTURE FROM CsPbPSe 4 Workflow
17 Workflow BUILD STRUCTURE FROM CsPbPSe 4 VOLUME RELAXATION
18 Workflow BUILD STRUCTURE FROM CsPbPSe 4 VOLUME RELAXATION GENERAL RELAXATION
19 Workflow BUILD STRUCTURE FROM CsPbPSe 4 energy VOLUME RELAXATION GENERAL RELAXATION EOS-FIT volume 94% 100% 106% EQUILIBRIUM VOLUME
20 Workflow BUILD STRUCTURE FROM CsPbPSe 4 VOLUME RELAXATION calculations per material GENERAL RELAXATION EOS-FIT > 100,000 calculations HULL ENERGY (ev/atom)
21 Lost information Most information is discarded Unstable materials: everything Stable materials: everything but the Ehull Recycle with machine learning!
22 Surrogate modeling Goal: learn the stable compositions as we perform calculations Atomic information Gaussian process Ehull Integrate with Queue Manager to prioritize calculations
23 Best model Source: PhD work M. Larmuseau Best performance for a Matern32 kernel with probability sampling 90% of stable materials are found in 300 samples
24 How many did we find? Template : CsPbPSe 4 Template : K 2 BaSnTe 4 Template : K 6 AlSb 4 Na 3 Spacegroup: Pnma Stoichiometry: 1:1:1:4 Spacegroup: I-42m Stoichiometry: 2:1:1:4 Spacegroup: P63mmc Stoichiometry: 6:1:4:3 108 stables 3168 total 116 stables 2016 total 115 stables 786 total 1 in 30 1 in 20 1 in 8
25 Drake for quaternaries Materials Drake equation N useful materials = N materials,space N materials,qzp N clusters,qzp N observed cluster N total f use observed N materials,space N materials,qzp = N clusters,qzp ± 25 clusters + 75 unique (+partial occupancies) N observed cluster N total observed ± 110 f use 1 (stable) The result is around 1 million with 47,000 known and 500 new ones found each year.
26 Conclusions High-throughput screening allows us to explore large material spaces Machine learning enables the recycling of information We can now find more stables in a month than experiment in a year Experimental synthesis is still needed Geometric models will allow us to reuse information not only within a family, but also between
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