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The Materials Project and computational materials discovery
1. The Materials Project aims to accelerate materials discovery through high-throughput computational screening of materials properties using density functional theory calculations. 2. Over 60,000 compounds have been computed so far, with properties including total energies, optimized structures, band structures, and elastic tensors. 3. The goal is to compute properties for over 90,000 materials to help researchers discover new materials for applications like batteries, thermoelectrics, and other energy technologies.
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The Materials Project and computational materials discovery
- 1. Anubhav Jain The MaterialsProject and computational materials discovery DREAMS, May 2015 Lawrence Berkeley Lab Berkeley, CA
- 2. The MaterialsDesign Challenge High-Throughput density functional theory + new battery materials The Materials Project Concluding thoughts
- 3. cost/effort to implement+deploy new technology cost/benefit to maintain new technology cost/benefit to end user of today’s technology) STAGE 1 STAGE2 STAGE 3 carbon capture/storage energy efficiency retrofits electric vehicles today SolarCity solar panels hybrid electric vehicles
- 4.
- 5. ¡ Alternative materialscould make a big dent in sustainability, scalability, and cost ¡ But it’s hard! In most of these applications, we’ve been re-using the same fundamental materials for decades § solar power w/Si since 1950s § graphite/LCO (basis of today’s Li battery electrodes) since 1990 ¡ Why is designing brand new materials such a challenge?
- 8. ¡ Bag of30 atoms ¡ One of 50 elements at each site ¡ Arrange on 10x10x10 lattice ¡ Over 10108 possibilities! § more than grains of sand on all beaches (1021) § more than number of atoms in universe (1080)
- 10. Hunts Needle ina Haystack How long does it take to find a needle in a haystack? Jim Moran, Washington, D.C., publicity man, recently dropped a needle into a convenient pile of hay, hopped in after it, and began an intensive search for (a) some publicity and (b) the needle. Having found the former, Moran abandoned the needle hunt.
- 11. We need newideas for accelerating materials discovery
- 12. The MaterialsDesign Challenge High-Throughput density functional theory + new battery materials The Materials Project Concluding thoughts
- 13. + )};({ )};({ trH dt trd i i i Ψ= Ψ∧ ! + Total energy Optimized structure Magnetic ground state Charge density Band structure / DOS H = ∇i 2 i=1 Ne ∑ + Vnuclear (ri) i=1 Ne ∑ + Veffective(ri) i=1 Ne ∑
- 15. relative computing power types of materialscomputations predict materials? 1980s 1 simple metals/ semiconductors unimaginable by majority 1990s 1000 + oxides ~few examples 2000s 1,000,000 + complex/ correlated systems ~dozen examples** 2010s 1,000,000,000* +hybrid systems +excited state properties? +AIMD hard to keep track, ~hundreds by end of decade? 2020s ?1 trillion? 10,000 atoms? ?routine? * The top 2 DOE supercomputers alone have a budget of 8 billion CPU-hours/year, in theory enough to run basic DFT characterization (structure/charge/band structure) of ~40 million materials/year! **G. Hautier, A. Jain, and S. P. Ong, J. Mater. Sci., 2012, 47, 7317–7340. 15
- 16. Application Researcher Searchspace Candidates Hit rate Scintillators Klintenberg et al. 22,000 136 1/160 Curtarolo et al. 11,893 ? ? Topological insulators Klintenberg et al. 60,000 17 1/3500 Curtarolo et al. 15,000 28 1/535 High TC superconductors Klintenberg et al. 60,000 139 1/430 Thermoelectrics – ICSD - Half Heusler systems - Half Heusler best ZT Curtarolo et al. 2,500 80,000 80,000 20 75 18 1/125 1/1055 1/4400 1-photon water splitting Jacobsen et al. 19,000 20 1/950 2-photon water splitting Jacobsen et al. 19,000 12 1/1585 Transparent shields Jacobsen et al. 19,000 8 1/2375 Hg adsorbers Bligaard et al. 5,581 14 1/400 HER catalysts Greeley et al. 756 1 1/756* Li ion battery cathodes Ceder et al. 20,000 4 1/5000* Entries marked with * have experimentally verified the candidates. Hit rates are optimistic because the search space is usually pre-restricted based on intuition. See also Curtarolo et al., Nature Materials 12 (2013) 191–201.
- 17. Application Researcher Searchspace Candidates Hit rate Scintillators Klintenberg et al. 22,000 136 1/160 Curtarolo et al. 11,893 ? ? Topological insulators Klintenberg et al. 60,000 17 1/3500 Curtarolo et al. 15,000 28 1/535 High TC superconductors Klintenberg et al. 60,000 139 1/430 Thermoelectrics – ICSD - Half Heusler systems - Half Heusler best ZT Curtarolo et al. 2,500 80,000 80,000 20 75 18 1/125 1/1055 1/4400 1-photon water splitting Jacobsen et al. 19,000 20 1/950 2-photon water splitting Jacobsen et al. 19,000 12 1/1585 Transparent shields Jacobsen et al. 19,000 8 1/2375 Hg adsorbers Bligaard et al. 5,581 14 1/400 HER catalysts Greeley et al. 756 1 1/756* Li ion battery cathodes Ceder et al. 20,000 4 1/5000* Entries marked with * have experimentally verified the candidates. Hit rates are optimistic because the search space is usually pre-restricted based on intuition. See also Curtarolo et al., Nature Materials 12 (2013) 191–201.
- 18. anode electrolyte cathode Li+discharge e- discharge e.g. graphitic carbon e.g. LiPF6 / (EC/DMC) e.g. LiCoO2 LiFePO4 Li+ charge e- charge
- 19. The cathode materialmust quickly absorb and release large quantities of Li without degrading It must be cost-effective and safe It should be light, compact, and highly absorbent (high voltage)
- 20. Lia Mb (XYc)d Liion source electron donor / acceptor structural framework / charge neutrality examples: V4+/5+,Fe2+/3+ examples: O2-, (PO4)3-, (SiO4)4- common cathodes: LiCoO2, LiMn2O4, LiFePO4
- 21. Property Ease (1=automatic, 2=weeks, 3=months) Voltage(average) 1 Volume change / topotactic 1 Thermodynamic stability 1 O2 chemical potential 1 Bulk diffusion barriers 2, maybe 1.5 soon Defect properties 2 Surfaces/Interfaces 3 21
- 22. Hexagonal phase low Li529 meV high Li 723 meV monoclinic phase low Li 395 meV high Li 509 meV • 525 meV means a micron-sized particle can be charged in 2 hours • Every 60 meV difference represents a10X difference in diffusion coefficient Kim, Moore, Kang, Hautier, Jain, Ceder J ECS (2011) LiMnBO3
- 23. Plain Oxides (9204) Silicates (1857) Phosphates(1609) Borates (1035) Carbonates (370) Vanadates (1488) Sulfates (330) Nitrates(61) No Oxygen (4153) LiContainingCompoundsComputed Jain, Hautier, Moore, Ong, Fischer, Mueller, Persson, Ceder Comp. Mat. Sci (2011)
- 24. Chemistry Novelty Energydensity vs. LiFePO4 % of theoretical capacity already achieved in the lab Li9V3(P2O7)3(PO4)2 New 20% greater ~65% Origin: V to Fe substitution in Li9Fe3(P2O7)3(PO4)2* Remarks: • Structure has “layers” and “tunnels” • Pyrophosphate-phosphate mixture • Potential 2-electron material Jain, Hautier, Moore, Kang, Lee, Chen, Twu, and Ceder Journal of The Electrochemical Society 159, A622–A633 (2012). C/35 at RT 2.0mg 3.0V – 4.7V
- 25. Structure type andmetal act largely independently to create voltage Structure effect is largely electrostatic Redox couple + polyanion sets the range; inductive effect raises V Hautier, Jain, Ong, Kang, Moore, Doe, and Ceder, Chem. Mater., 2011, 23, 3495–3508. Jain, Hautier, Ong, Dacek, Ceder PCCP (2015) 25
- 27. Jain, Hautier, Ong,Dacek, Ceder PCCP (2015) *Ong, Jain, Hautier, Kang, and Ceder, Electrochem. Commun., 2010, 12, 427–430. • High voltage materials are less safe - For a given voltage, polyanions are safer than oxides - Condensed polyanions have even higher safety • d5 electron configuration can give higher safety* • In general, a tradeoff between • voltage • safety • capacity
- 28. *Cheng, Assary, Qu,Jain, Ong, Rajput, Persson, Curtiss JPCL (2014)
- 29. redox flow active moleculecandidates *Cheng, Assary, Qu, Jain, Ong, Rajput, Persson, Curtiss JPCL (2014)
- 30.
- 31. ¡ Thermoelectrics aredevices to convert waste heat to electricity § they can be operated in “reverse” to provide refrigeration ¡ Need new, abundant materials that possess a high “figure of merit”, or zT, for high efficiency
- 32. ZT = α2σT/κ powerfactor >2 mW/mK2 (PbTe=10 mW/mK2) Seebeck coefficient > ~100 μV/K Band structure + Boltztrap electrical conductivity > 103 /(ohm-cm) Band structure + Boltztrap thermal conductivity < ~10 W/(m*K) • κe from Boltztrap • κl difficult (phonon-phonon scattering) Note: Boltztrap assumes certain regimes, e.g. constant scattering time/acoustic phonon scattering
- 33. Zhu, Hautier, Aydemir, Gibbs,Li, Bajaj, Pohls, Broberg, Chen, Jain, White, Asta, Persson, Ceder submitted TmAgTe2 Energy(eV) ! ! Wave vector k (a)Te Ag Tm 3 2 1 0 -1 -2 -3Γ Σ M K Λ Γ A L H A|LM|K 0 4 8 PF mW/(mK2) ! ! !!!!!Wave!vector!k! !! (b) Energy(eV) Wave vector k 3 2 1 0 -1 -2 -3 Γ X M Γ Z R A Z|XR|M 0 4 8 PF mW/(mK2)
- 34. zT~0.4 measured; zT=1.8 possibleif doping can be achieved Zhu, Hautier, Aydemir, Gibbs, Li, Bajaj, Pohls, Broberg, Chen, Jain, White, Asta, Persson, Ceder submitted
- 35. ¡ A morepractical composition with similar performance can be achieved TbAgS2 DyAgS2 TmAgS2 ErAgS2 HoAgS2 LuAgS2 ScAgS2 SmAgSe2 PrAgTe2 TbAgSe2 ErAgSe2 LuAgSe2 DyAgSe2 CrAgS2 LuCuTe2TmCuTe2ScAgSe2 NdAgTe2 YAgSe2 HoAgSe2 TmAgSe2 Sm,Dy,Tm, Er,Ho,Tb, Lu,YAgTe2 YAgS2 (a) MaximumtheoreticalzT 4 3 2 1 0 0.00 0.01 0.02 0.03 0.04 0.05 Decomposition energy (eV) S Se Te (b) ScAgSe2 L Tm,Lu,Er Y,Dy,TbA TmC MaximumtheoreticalzT (a) 4 3 2 1 0 Deco 0.00 0 (b)
- 36. quick assessment of9000 thermoelectric compositions
- 37. The MaterialsDesign Challenge High-Throughput density functional theory + new battery materials The Materials Project Concluding thoughts
- 38. Jain*, Ong*, Hautier,Chen, Richards, Dacek, Cholia, Gunter, Skinner, Ceder, and Persson, APL Mater., 2013, 1, 011002. *equal contributions
- 40. Compounds Total Energies Optimized Structures Band Structures Elastic Tensor Defects today ~60,000 ✔✔ ~40,000 ~1000 ~100 (soon) near – term ~60,000 ✔ ✔ ✔ >5000 >500 medium – term 90,000 + (all of ICSD plus many predictions) ✔ ✔ ✔ common compounds common compounds
- 41. ¡ pymatgen (www.pymatgen.org) ¡ FireWorks (http://pythonhosted.org/FireWorks) ¡ others at www.github.com/materialsproject
- 42. K. He, Y.Zhou, P. Gao, L. Wang, N. Pereira, G.G. Amatucci, et al., Sodiation via Heterogeneous Disproportionation in FeF2 Electrodes for Sodium-Ion Batteries., ACS Nano. 8 (2014) 7251–9. M.M. Doeff, J. Cabana, M. Shirpour, Titanate Anodes for Sodium Ion Batteries, J. Inorg. Organomet. Polym. Mater. 24 (2013) 5–14. learn to use these: hackingmaterials.com/pdcomic
- 43. ¡ Video tutorialsat: § www.youtube.com/user/MaterialsProject ¡ or go to www.materialsproject.org and click Tutorials link
- 44. Where is the MaterialsProject headed in the future?
- 45. de Jong, Chen,Angsten, Jain, Notestine, Gamst, Sluiter, Ande, van der Swaag, Curtarolo, Toher, Plata, Ceder, Persson & Asta in submission KVRH – bulk modulus GVRH – shear modulus color = Poisson’s ratio dashed lines = Pugh number (correlates with ducility) arrow orientation high atom density (low volume/atom) intermediate atom density (intermediate volume/atom) low atom density (high volume/atom) 45
- 46. beta version online through Xtal Toolkit app “I need dataon compound X” SUBMIT
- 47. “I have this greatdataset, but need help sharing it with the world” Your Materials Data beta test? email ajain@lbl.gov
- 48. The MaterialsDesign Challenge High-Throughput density functional theory + new battery materials The Materials Project Concluding thoughts
- 49. ¡ High-throughput andDFT-based materials design is now a viable technique for finding new materials ¡ But the computer models are by no means complete! § missing insight into higher length and time scales, nanostructuring, surface phenomena, etc. § issues with accuracy, especially for excited-state properties § These can be important! ¡ However, within the universe of DFT screening, could we do even better?
- 50.
- 52.
- 53. http://xkcd.com/1002/ NASA antenna design http://en.wikipedia.org/wiki/Evolved_antenna this antenna isthe product of a radiation model+genetic algorithm solver. It was better than human designs and launched into space.
- 54. ¡ Computers canbe like a “gifted child” ¡ Already used for structure prediction / solution ¡ At some point it may be better to program models into computers and let them (mostly) solve them http://xkcd.com/1002/
- 55. ¡ Computers canbe like a “gifted child” ¡ Already used for structure prediction / solution ¡ At some point it may be better to program models into computers and let them (mostly) solve them http://xkcd.com/1002/ basic compound design - here? or will it stay here forever?
- 56. ¡ Band gap> 1.5 ¡ Band edges straddle H+/H2 and O2/H2O potentials ¡ Stability § thermodynamic § aqueous § under illumination Castelli, Olsen, Datta, Landis, Dahl, Thygesen, Jacobsen Energy & Environmental Science (2011)
- 57. A B X3 52 metals 52 metals 7mixtures {O, N, F, S} examples: SnTiO3, SrGeO3 (about 19,000 total compounds!)
- 58. Jain, Castelli, Hautier,Bailey, Jacobsen J. Materials Science (2013)
- 59. Results of high- throughput computation Clustering, Regression, Feature extraction, Model-building, etc. Well developed,powerful data-mining routines Need frameworks for connection/translation into meaningful descriptors
- 60. ¡ Dr. KristinPersson and Prof. Gerbrand Ceder, founders of Materials Project and their teams ¡ Prof. Shyue Ping Ong ¡ Prof. Geoffroy Hautier ¡ Prof. Jeffrey Snyder + team (thermoelectrics) ¡ Prof. Mary Anne White + team (thermoelectrics) ¡ Prof. Mark Asta and team (elastic tensor/TEs) ¡ Prof. Karsten Jacobsen + team (perovskite GA) ¡ NERSC computing center and staff ¡ Funding: DOE, LBL LDRD, Bosch, Umicore