Abstract
Data-driven materials research requires two key supporting components: data infrastructure and informatics. In this chapter, we review the state of the art in materials data infrastructure, focusing in detail on four infrastructure projects spanning academia, government, and industry. We also discuss data standards as an enabling step on the path to community-scale materials data infrastructure. We then introduce materials informatics as a potent accelerator of materials development and highlight specific application areas, including polymer dielectrics and dielectric breakdown.
The original version of this chapter was revised. An erratum to this chapter can be found at https://doi.org/10.1007/978-3-319-68280-8_10
References
Westbrook, J.H., Rumble, J.R. Jr. Computerized Materials Data Systems. Gaithsburg (1983) https://www.osti.gov/scitech/biblio/6969565
O’Mara, J., Meredig, B., Michel, K.: Materials data infrastructure: a case study of the citrination platform to examine data import, storage, and access. JOM 68(8) 2013–2034 (2016)
Meredig, B.: Industrial materials informatics: analyzing large-scale data to solve applied problems in R&D, manufacturing, and supply chain. COSSMS. 21(3), 159–166 (2016)
Frantzen, A., Sanders, D., Scheidtmann, J., Simon, U., Maier, W.F.: A flexible database for combinatorial and high-throughput materials science. QSAR Comb. Sci. 24(1), 22–28 (2005)
Xu, Y., Yamazaki, M., Villars, P.: Inorganic materials database for exploring the nature of material. Jpn. J. Appl. Phys. 50(11), 11RH02 (2011)
National Science and Technology Council Committee on Technology: Materials Genome Initiative Strategic Plan,” no. June, (2014)
Jain, A., Ong, S.P., Hautier, G., Chen, W., Richards, W.D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., Persson, K.A.: Commentary: the materials project: a materials genome approach to accelerating materials innovation. APL Mater. 1(1), 11002 (2013)
Curtarolo, S., Setyawan, W., Wang, S., Xue, J., Yang, K., Taylor, R.H., Nelson, L.J., Hart, G.L.W., Sanvito, S., Buongiorno-Nardelli, M., Mingo, N., Levy, O.: AFLOWLIB.ORG: a distributed materials properties repository from high-throughput ab initio calculations. Comput. Mater. Sci. 58, 227–235 (2012)
Saal, J.E., Kirklin, S., Aykol, M., Meredig, B., Wolverton, C.: Materials design and discovery with high-throughput density functional theory: the open quantum materials database (OQMD). JOM. 65(11), 1501–1509 (2013)
Holdren, J.P.: Memorandum for the Heads of Executive Departments and Agencies: Increasing Access to the Results of Federally Funded Scientific Research. pp. 1–6, (2013)
Austin, T.: No Title. Mater. Discov. (2016)
The NoMaD Repository. [Online]. Available: http://nomad-repository.eu/cms/. Accessed: 17-Jul-2016
Hill, J., Mulholland, G., Pearson, K., Seshadri, R., Wolverton, C., Meredig, B.: Materials science with large scale data and informatics: unlocking new opportunities. MRS Bull. 41, 399–409 (2016)
NIST Repositories.
Foster, I., Ananthakrishnan, R., Blaiszik, B., Chard, K., Osborn, R., Tuecke, S., Wilde, M., Wozniak, J.: Networking materials data: accelerating discovery at an experimental facility. Adv. Parallel Comput. 26, (2015)
Inorganic Crystal Structure Database. [Online]. Available: https://lib.stanford.edu/inorganic-crystal-structure-database-icsd. Accessed: 09-Feb-2015
A. Belsky, M. Hellenbrandt, V. L. Karen, P. Luksch, New developments in the inorganic crystal structure database (ICSD): accessibility in support of materials research and design, Acta Crystallogr. Sect. B Struct. Sci., 58, 3, 364–369,2002
Meredig, B.: Industrial materials informatics: analyzing large-scale data to solve applied problems in R&D, manufacturing, and supply chain. COSSMS (2016)
Codd, E.F.: Relational database: a practical foundation for productivity. Commun. ACM. 25(2), 109–117 (1982)
Sumathi, S., Esakkirajan, S.: Fundamentals of Relational Database Management Systems
Sadalage, P.J., Fowler, M.: NoSQL Distilled: A Brief Guide to the Emerging World of Polyglot Persistence. Addison-Wesley, Upper Saddle River (2013)
Blair, J., Canon, R.S., Deslippe, J., Essiari, A., Hexemer, A., MacDowell, A.A., Parkinson, D.Y., Patton, S.J., Ramakrishnan, L., Tamura, N., Tierney, B.L., Tull, C.E.: High performance data management and analysis for tomography, p. 92121G (2014)
Mesnier, M., Ganger, G.R., Riedel, E.: Storage area networking - object-based storage. IEEE Commun. Mag. 41(8), 84–90 (2003)
Hall, S.R., Allen, F.H., Brown, I.D.: The crystallographic information file (CIF): a new standard archive file for crystallography. Acta Crystallogr. Sect. A Found. Crystallogr. 47(6), 655–685 (1991)
Warren, J.A, Boisvert, R.F.: Building the Materials Innovation Infrastructure: Data and Standards Building the Materials Innovation Infrastructure: Data and Standards. (2012)
Ward, C.H., Warren, J.A., Ward, C.H.: Materials Genome Initiative : Materials Data
NIST Materials Data Curation System. [Online]. Available: https://mgi.nist.gov/materials-data-curation-system
Huck, P., Jain, A., Gunter, D., Winston, D., Persson, K.: A Community Contribution Framework for Sharing Materials Data with Materials Project. (2015)
Citrine Informatics, “Citrination.” [Online]. Available: https://citrination.com. Accessed: 09-Feb-2015
Michel, K.J., Meredig, B.: Beyond bulk Single crystals: a data format for all materials structure-property-processing relationships. MRS Bull. 41(8), 617–623 (2016)
Documenation of the Physical Information File (PIF) schema. [Online]. Available: http://citrineinformatics.github.io/pif-documentation/
Mulholland, G.J., Paradiso, S.P.: Perspective: materials informatics across the product lifecycle: selection, manufacturing, and certification. APL Mater. 4(5), 53207 (2016)
No Title. [Online]. Available: https://commons.wikimedia.org/wiki/File:Elmer-pump-heatequation.png
No Title. [Online]. Available: https://commons.wikimedia.org/wiki/File:BrittleAluminium 320MPa_S-%0AN_Curve.svg
No Title. [Online]. Available: https://commons.wikimedia.org/wiki/File:Microstructure_of_ rolled_and_annealed_brass;_magnification_400X.jpg.
No Title. [Online]. Available: https://commons.wikimedia.org/wiki/File:Grgr3d_small.gif
No Title. [Online]. Available: https://commons.wikimedia.org/wiki/File:Atomic_resolution_ Au100.JPG.
No Title. [Online]. Available: https://commons.wikimedia.org/wiki/File:Chalcopyrite-unit-cell-3D-balls.png
Citrination API Documentation
Seshadri, R., Sparks, T.D.: Perspective: interactive material property databases through aggregation of literature data. APL Mater. 4(5), 53206 (2016)
Shin, J., Wu, S., Wang, F., De Sa, C., Zhang, C., Ré, C.: Incremental knowledge base construction using DeepDive. Proc. VLDB Endow. 8(11), 1310–1321 (2015)
Lucene. [Online]. Available: https://lucene.apache.org/
Solr. (n.a.) [Online]. Available: http://lucene.apache.org/solr
ElasticSearch. (n.a.) [Online]. Available: https://www.elastic.co/products/elasticsearch
Dima, A., Bhaskarla, S., Becker, C., Brady, M., Campbell, C., Dessauw, P., Hanisch, R., Kattner, U., Kroenlein, K., Newrock, M., Peskin, A., Plante, R., Li, S.-Y., Rigodiat, P.-F., Amaral, G. S., Trautt, Z., Schmitt, X., Warren, J., Youssef, S : Informatics infrastructure for the materials genome initiative. JOM. (2016)
Blaiszik, B., Chard, K., Pruyne, J., Ananthakrishnan, R., Tuecke, S., Foster, I.: The materials data facility: data services to advance materials science research. JOM. 68(8), 2045–2052 (2016)
Tansley, S., Tolle, K.: The Fourth Paradigm: Data-Intensive Scientific Discovery
White, A.: The materials genome initiative: one year on. MRS Bull. 37(8), 715–716 (2012)
Materials in the New Millennium: National Academies Press: Washington, D.C (2001)
Eagar, Thomas: Bringing new materials to market. Technol. Rev. 98(2), (1995)
Nakamura, S., Krames, M.R.: History of Gallium–Nitride-Based Light-Emitting Diodes for Illumination
Hadjipanayis, G.C., Hazelton, R.C., Lawless, K.R.: New iron-rare-earth based permanent magnet materials. Appl. Phys. Lett. 43(8), 797 (1983)
Ceder, G., Whittingham, M.S., Ceder, G., Van der Ven, A., Morgan, D., Van der Ven, A., Ceder, G., Kang, B., Ceder, G., Ping Ong, S., Wang, L., Kang, B., Ceder, G., Kayyar, A., Qian, H., Luo, J., Ong, S.P., Jain, A., Hautier, G., Kang, B., Ceder, G., Reed, J., Ceder, G., Reed, J., Ceder, G.: Opportunities and challenges for first-principles materials design and applications to li battery materials. MRS Bull. 35(9), 693–701 (2010)
Allison, J., Backman, D., Christodoulou, L.: Integrated computational materials engineering: a new paradigm for the global materials profession. JOM. 58(11), 25–27 (2006)
Johnson, R.C.: IBM launches accelerated discovery lab. EE Times (2013)
Suh, C., Rajan, K., Vogel, B., Narasimhan, B., Mallapragada, S.: Informatics Methods for Combinatorial Materials Science. Wiley, Hoboken (2006)
Agrawal, A., Deshpande, P.D., Cecen, A., Basavarsu, G.P., Choudhary, A.N., Kalidindi, S.R.: Exploration of data science techniques to predict fatigue strength of steel from composition and processing parameters. Integr. Mater. Manuf. Innov. 3(1), 8 (2014)
Jee, D.-H., Kang, K.-J.: A method for optimal material selection aided with decision making theory. Mater. Des. 21(3), 199–206 (2000)
Sparks, T.D., Gaultois, M.W., Oliynyk, A., Brgoch, J., Meredig, B.: Data mining our way to the next generation of thermoelectrics. Scr. Mater. (2015)
Gaultois, M.W., Oliynyk, A.O., Mar, A., Sparks, T.D., Mulholland, G.J., Meredig, B.: Perspective: Web-based machine learning models for real-time screening of thermoelectric materials properties. APL Mater. 4(5), 53213 (2016)
Peterson, A.A., Christensenb, R., Khorshidia, A.: Addressing uncertainty in atomistic machine learning. Phys. Chem. Chem. Phys. (18), 10978–10985 (2017)
Jain, A., Hautier, G., Moore, C.J., Ping Ong, S., Fischer, C.C., Mueller, T., Persson, K.A., Ceder, G.: A high-throughput infrastructure for density functional theory calculations. Comput. Mater. Sci. 50(8), 2295–2310 (2011)
Eager, T.W.: No Title. MIT Technol. Rev. 98(42), (1995)
Barnett, B., Bowen, H.K., Clark, K.: The changing paradigm for business success in advanced materials and components manufacturing. MRS Bull. 17(4), 35–37 (1992)
Swink, M., Song, M.: Effects of marketing-manufacturing integration on new product development time and competitive advantage. J. Oper. Manag. 25(1), 203–217 (2007)
Meredig, B., Agrawal, A., Kirklin, S., Saal, J.E., Doak, J.W., Thompson, A., Zhang, K., Choudhary, A., Wolverton, C.: Combinatorial screening for new materials in unconstrained composition space with machine learning. Phys. Rev. B. 89(9), 94104 (2014)
Faber, F., Lindmaa, A., von Lilienfeld, O.A., Armiento, R.: Crystal Structure Representations for Machine Learning Models of Formation Energies (2015)
Balachandran, P.V., Theiler, J., Rondinelli, J.M., Lookman, T.: Materials prediction via classification learning. Sci Rep. 5, 13285 (2015)
Kong, C.S., Broderick, S.R., Jones, T.E., Loyola, C., Eberhart, M.E., Rajan, K.: Mining for elastic constants of intermetallics from the charge density landscape. Phys. B Condens. Matter. 458, 1–7 (2015)
Kappes, B.B., Ciobanu, C.V.: Materials and Manufacturing Processes Materials Screening Through GPU Accelerated Topological Mapping
Fischer, C.C., Tibbetts, K.J., Morgan, D., Ceder, G.: Predicting crystal structure by merging data mining with quantum mechanics. Nat. Mater. 5(8), 641–646 (2006)
Pyzer-Knapp, E.O., Suh, C., Gómez-Bombarelli, R., Aguilera-Iparraguirre, J., Aspuru-Guzik, A.: What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery. https://doi.org/10.1146/annurev-matsci-070214-020823, (2015)
Isayev, O., Fourches, D., Muratov, E.N., Oses, C., Rasch, K., Tropsha, A., Curtarolo, S.: Materials cartography: representing and mining materials space using structural and electronic fingerprints. Chem. Mater. 27(3), 735–743 (2015)
von Lilienfeld, O.A., Ramakrishnan, R., Rupp, M., Knoll, A.: Fourier series of atomic radial distribution functions: a molecular fingerprint for machine learning models of quantum chemical properties. Int. J. Quantum Chem. 115(16), 1084–1093 (2015)
Hansen, K., Biegler, F., Ramakrishnan, R., Pronobis, W., von Lilienfeld, O.A., Müller, K.-R., Tkatchenko, A.: Machine learning predictions of molecular properties: accurate many-body potentials and nonlocality in chemical space. J. Phys. Chem. Lett. 6(12), 2326–2331 (2015)
Sarkar, N.: The combined contraceptive vaginal device (NuvaRing®): A comprehensive review. https://doi.org/10.1080/13625180500131683, (2009)
Sirisalee, P., Ashby, M.F., Parks, G.T., Clarkson, P.J.: Multi-criteria material selection in engineering design. Adv. Eng. Mater. 6(12), 84–92 (2004)
Fonseca, C.M., Fleming, P.J.: Genetic Algorithms for Multiobjective Optimization: Formulation, Discussion and Generalization *
Sharma, V., Wang, C., Lorenzini, R.G., Ma, R., Zhu, Q., Sinkovits, D.W., Pilania, G., Oganov, A.R., Kumar, S., Sotzing, G.A., Boggs, S.A., Ramprasad, R.: Rational design of all organic polymer dielectrics. Nat. Commun. 5, 4845 (2014)
Mannodi-Kanakkithodi, A., Pilania, G., Huan, T.D., Lookman, T., Ramprasad, R.: Machine learning strategy for accelerated design of polymer dielectrics. Sci Rep. 6, 20952 (2016)
Goedecker, S.: Minima hopping: an efficient search method for the global minimum of the potential energy surface of complex molecular systems. J. Chem. Phys. 120(21), 9911–9917 (2004)
Kresse, G., Hafner, J.: Ab initio molecular dynamics for liquid metals. Phys. Rev. B. 47(1), 558–561 (1993)
Heyd, J., Scuseria, G.E., Ernzerhof, M.: Hybrid functionals based on a screened coulomb potential. J. Chem. Phys. 118(18), 8207 (2003)
Baroni, S., de Gironcoli, S., Dal Corso, A., Giannozzi, P.: Phonons and related crystal properties from density-functional perturbation theory. Rev. Mod. Phys. 73(2), 515–562 (2001)
Mannodi-Kanakkithodi, A., Treich, G. M., Huan, T. D., Ma, R., Tefferi, M., Cao, Y., Sotzing, G. A., Ramprasad, R.: Rational co-design of polymer dielectrics for energy storage. Adv. Mater. (2016)
Huan, T.D., Mannodi-Kanakkithodi, A., Kim, C., Sharma, V., Pilania, G., Ramprasad, R.: A polymer dataset for accelerated property prediction and design. Sci. Data. 3, 160012 (2016)
Vu, K., Snyder, J.C., Li, L., Rupp, M., Chen, B.F., Khelif, T., Müller, K.-R., Burke, K.: Understanding kernel ridge regression: common behaviors from simple functions to density functionals. Int. J. Quantum Chem. 115(16), 1115–1128 (2015)
Kim, C., Pilania, G., Ramprasad, R.: From organized high-throughput data to phenomenological theory using machine learning: the example of dielectric breakdown. Chem. Mater. 28, 1304–1311 (2016)
Fröhlich, H.: Theory of dielectric breakdown. Nature. 151(3829), 339–340 (1943)
Frohlich, H.: On the theory of dielectric breakdown in solids. Proc. R. Soc. A Math. Phys. Eng. Sci. 188(1015), 521–532 (1947)
Sun, Y., Boggs, S.A., Ramprasad, R.: The intrinsic electrical breakdown strength of insulators from first principles. Appl. Phys. Lett. 101(13), 132906 (2012)
Kim, C., Pilania, G., Ramprasad, R.: Machine learning assisted predictions of intrinsic dielectric breakdown strength of ABX 3 perovskites. J. Phys. Chem. C. 120(27), 14575–14580 (2016)
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Hill, J., Mannodi-Kanakkithodi, A., Ramprasad, R., Meredig, B. (2018). Materials Data Infrastructure and Materials Informatics. In: Shin, D., Saal, J. (eds) Computational Materials System Design. Springer, Cham. https://doi.org/10.1007/978-3-319-68280-8_9
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