DWD_iPolymorphs_June_16_v2_shortpreamble.pdf

1. Centre for Sustainable Chemical Technologies High-throughput screening of all inorganic materials Daniel Davies
2. Overview • Quantifying the chemical space for materials design through combinations of elements • Using chemical knowledge to reduce the search space • Using heuristic rules to filter for properties
3. High-throughput calculations • It takes >20 years to commercialize new materials technologies • High-throughput computational screening can speed up the realisation of new materials • DFT is a bottleneck for this process
4. Materials Databases J. Hill et al., MRS Bull.,2016, 41, 399
5. • The Materials Project • AFLOWlib • the Open Quantum Materials Project • the Harvard Clean Energy Project • the Electronic Structure Project • NoMaD • NRELMatDB • the Computational Materials Repository Databases from calculations
6. • The Materials Project • AFLOWlib • the Open Quantum Materials Project • the Harvard Clean Energy Project • the Electronic Structure Project • NoMaD • NRELMatDB • the Computational Materials Repository Databases from calculations
7. Element Combinations Considering the first 103 elements: n = 2 n = 3 n = 4 5,253 176,851 4,421,275
8. n = 2 n = 3 n = 4 5,253 176,851 4,421,275 n = 2 n = 3 n = 4 8.1x104 1.1x107 1.1x109 Including all known oxidation states: Element Combinations Considering the first 103 elements: Multiple oxidation states? Sn(II)O Sn(IV)O2 Sn(II)Sn(IV)O3
9. n = 2 n = 3 n = 4 5,253 176,851 4,421,275 Including stoichiometries of 1 ≤ w,x,y,z≤ 8: n = 2 n = 3 n = 4 8.1x104 1.1x107 1.1x109 Aw Bx Aw Bx Cy Aw Bx Cy Dz combos 3.4x106 4.8x109 4.1x1012 Element Combinations Considering the first 103 elements: Including all known oxidation states: Stoichiometry limit? Ternary pyrochlore oxides: A2 B2 O7 Quaternary double perovskites: A2 BCO6
10. • Well-defined, simple rules can be applied: 1. Charge neutrality: + + + = 2. Electronegativity: < Narrowing down the search space
11. • Element properties can be used to estimate specific properties of compounds E.g. the Solid State Energy (SSE) scale: Filtering for electronic properties “SSE is estimated for a given atom by assessing an average EA (for a cation) or an average IP (for an anion) for binary inorganic compounds having that specific atom as a constituent.”1 Screening for chalcohalide photoelectric water splitters: 1. Pelatt et al., J. Solid State Chem., 2015, 231, 138
12. • The propensity of an ABC3 compound to form the perovskite structure can be estimated using Goldschmidt radius ratio rules:1 = : + < 2 > + < Filtering for structural properties 1. V. M. Goldschmidt,J. Chem. Soc., 1937, 655
13. • A Python toolkit with element data from multiple sources • Data is algorithmically accessible in a unified object orientated interface SMACT Semiconducting Materials by Analogy and Chemical Theory www.github.com/WMD-group/SMACT
14. • Prof. Aron Walsh and the Walsh Materials Design Group • Keith Butler • Adam Jackson • Jarvist Frost • Jonathan Skelton • Andrew Morris Acknowledgements