Skip to main content Accessibility help
×
Home

Strategies for accelerating the adoption of materials informatics

  • Logan Ward (a1), Muratahan Aykol (a2), Ben Blaiszik (a3), Ian Foster (a4), Bryce Meredig (a5), James Saal (a6) and Santosh Suram (a7)...

Abstract

Ongoing, rapid innovations in fields ranging from microelectronics, aerospace, and automotive to defense, energy, and health demand new advanced materials at even greater rates and lower costs. Traditional materials R&D methods offer few paths to achieve both outcomes simultaneously. Materials informatics, while a nascent field, offers such a promise through screening, growing databases of materials for new applications, learning new relationships from existing data resources, and building fast predictive models. We highlight key materials informatics successes from the atomic-scale modeling community, and discuss the ecosystem of open data, software, services, and infrastructure that have led to broad adoption of materials informatics approaches. We then examine emerging opportunities for informatics in materials science and describe an ideal data ecosystem capable of supporting similar widespread adoption of materials informatics, which we believe will enable the faster design of materials.

Copyright

References

Hide All
1.Lutin, J.M., Kornhauser, A.L., Lerner-Lam, E., ITE J. 83, 28 (2013).
2.Angus, D.C., JAMA 314, 767 (2015).
3.Ren, F., Ward, L., Williams, T., Laws, K.J., Wolverton, C., Hattrick-Simpers, J., Mehta, A., Sci. Adv. 4, eaaq1566 (2018).
4.Kalinin, S.V., Sumpter, B.G., Archibald, R.K., Nat. Mater. 14, 973 (2015).
5.Ramprasad, R., Batra, R., Pilania, G., Mannodi-Kanakkithodi, A., Kim, C., NPJ Comput. Mater. 3, 54 (2017).
6.Curtarolo, S., Hart, G.L.W., Nardelli, M.B., Mingo, N., Sanvito, S., Levy, O., Nat. Mater. 12, 191 (2013).
7.Lin, L., Mater. Perform. Charact. 4, 148 (2015).
8.Ashby, M.F., Mater. Sci. Technol. 5, 517 (1989).
9.Smithson, H., Marianetti, C.A., Morgan, D., Van der Ven, A., Predith, A., Ceder, G., Phys. Rev. B Condens. Matter 66, 144107 (2002).
10.Greeley, J., Jaramillo, T.F., Bonde, J., Chorkendorff, I.B., Nørskov, J.K., Nat. Mater. 5, 909 (2006).
11.Curtarolo, S., Morgan, D., Ceder, G., Calphad 29, 163 (2005).
12.Madsen, G.K.H., J. Am. Chem. Soc. 128, 12140 (2006).
13.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., APL Mater. 1, 11002 (2013).
14.Saal, J.E., Kirklin, S., Aykol, M., Meredig, B., Wolverton, C., JOM 65, 1501 (2013).
15.Kirklin, S., Saal, J.E., Meredig, B., Thompson, A., Doak, J.W., Aykol, M., Rühl, S., Wolverton, C., NPJ Comput. Mater. 1, 15010 (2015).
16.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., Comput. Mater. Sci. 58, 227 (2012).
17.Aykol, M., Kim, S., Hegde, V.I., Snydacker, D., Lu, Z., Hao, S., Kirklin, S., Morgan, D., Wolverton, C., Nat. Commun. 7, 13779 (2016).
18.Jain, A., Persson, K.A., Ceder, G., APL Mater. 4, 53102 (2016).
19.de Jong, M, Chen, W., Geerlings, H., Asta, M., Persson, K.A., Sci. Data 2, 1 (2015).
20.Meredig, B., Wolverton, C., Chem. Mater. 26, 1985 (2014).
21.Emery, A.A., Saal, J.E., Kirklin, S., Hegde, V.I., Wolverton, C., Chem. Mater. 28, 5621 (2016).
22.Ghiringhelli, L.M., Vybiral, J., Levchenko, S.V., Draxl, C., Scheffler, M., Phys. Rev. Lett. 114, 105503 (2015).
23.Kong, C.S., Luo, W., Arapan, S., Villars, P., Iwata, S., Ahuja, R., Rajan, K., J. Chem. Inf. Model. 52, 1812 (2012).
24.Mannodi-Kanakkithodi, A., Huan, T.D., Ramprasad, R., Chem. Mater. 29, 9001 (2017).
25.Behler, J., J. Chem. Phys. 145, 170901 (2016).
26.Li, Z., Kermode, J.R., De Vita, A., Phys. Rev. Lett. 114, 96405 (2015).
27.Jørgensen, M.S., Larsen, U.F., Jacobsen, K.W., Hammer, B., J. Phys. Chem. A 122, 1504 (2018).
28.Faber, F., Lindmaa, A., von Lilienfeld, O.A., Armiento, R., Int. J. Quantum Chem. 115, 1094 (2015).
29.Ward, L., Liu, R., Krishna, A., Hegde, V.I., Agrawal, A., Choudhary, A., Wolverton, C., Phys. Rev. B Condens. Matter 96, 24104 (2017).
30.Hautier, G., Fischer, C.C., Jain, A., Mueller, T., Ceder, G., Chem. Mater. 22, 3762 (2010).
31.Meredig, B., Agrawal, A., Kirklin, S., Saal, J.E., Doak, J.W., Thompson, A., Zhang, K., Choudhary, A., Wolverton, C., Phys. Rev. B Condens. Matter 89, 94104 (2014).
32.Faber, F.A., Lindmaa, A., von Lilienfeld, O.A., Armiento, R., Phys. Rev. Lett. 117, 135502 (2016).
33.Seko, A., Hayashi, H., Kashima, H., Tanaka, I., Phys. Rev. Mater. 2, 13805 (2018).
34.Seko, A., Maekawa, T., Tsuda, K., Tanaka, I., Phys. Rev. B Condens. Matter 89, 54303 (2014).
35.Hong, Q.-J., van de Walle, A., Calphad 52, 88 (2016).
36.Hutchinson, M.L., Antono, E., Gibbons, B.M., Paradiso, S., Ling, J., Meredig, B., Comput. Sci. Learning (2017), https://arxiv.org/abs/1711.05099.
37.Ward, L., Wolverton, C., Curr. Opin. Solid State Mater. Sci. 21, 167 (2017).
38.Mathew, K., Montoya, J.H., Faghaninia, A., Dwarakanath, S., Aykol, M., Tang, H., Chu, I., Smidt, T., Bocklund, B., Horton, M., Dagdelen, J., Wood, B., Liu, Z.-K., Neaton, J., Ong, S.P., Persson, K., Jain, A., Comput. Mater. Sci. 139, 140 (2017).
39.Pizzi, G., Cepellotti, A., Sabatini, R., Marzari, N., Kozinsky, B., Comput. Mater. Sci. 111, 218 (2016).
40.Mayeshiba, T., Wu, H., Angsten, T., Kaczmarowski, A., Song, Z., Jenness, G., Xie, W., Morgan, D., Comput. Mater. Sci. 126, 90 (2017).
41.Hjorth Larsen, A., Jørgen Mortensen, J., Blomqvist, J., Castelli, I.E., Christensen, R., Dułak, M., Friis, J., Groves, M.N., Hammer, B., Hargus, C., Hermes, E.D., Jennings, P.C., Bjerre Jensen, P., Kermode, J., Kitchin, J.R., Leonhard Kolsbjerg, E., Kubal, J., Kaasbjerg, K., Lysgaard, S., Bergmann Maronsson, J., Maxson, T., Olsen, T., Pastewka, L., Peterson, A., Rostgaard, C., Schiøtz, J., Schütt, O., Strange, M., Thygesen, K.S., Vegge, T., Vilhelmsen, L., Walter, M., Zeng, Z., Jacobsen, K.W., J. Phys. Condens. Matter 29, 273002 (2017).
42.Ong, S.P., Richards, W.D., Jain, A., Hautier, G., Kocher, M., Cholia, S., Gunter, D., Chevrier, V.L., Persson, K.A., Ceder, G., Comput. Mater. Sci. 68, 314 (2013).
44.Belsky, A., Hellenbrandt, M., Karen, V.L., Luksch, P., Acta Crystallogr. B Struct. Sci. 58, 364 (2002).
45.Grazulis, S., Chateigner, D., Downs, R.T., Yokochi, A.T., Quiros, M., Lutterotti, L., Manakova, E., Butkus, J., Moeck, P., Le Bail, A., J. Appl. Crystallogr. 42, 726 (2009).
46.Hall, S.R., Allen, F.H., Brown, I.D., Acta Crystallogr. A 47, 655 (1991).
47.Otsuka, S., Kuwajima, I., Hosoya, J., Xu, Y., Yamazaki, M., 2011 Int. Conf. Emerging Intell. Data. Web Technol. (IEEE, 2011), pp. 2229.
48.Yamazaki, M., Xu, Y., in Volume 6: Materials and Fabrication, Parts A and B, ASME 2009 Pressure Vessels and Piping Conference (ASME, 2009), pp. 15611568.
50.DeCost, B.L., Hecht, M.D., Francis, T., Webler, B.A., Picard, Y.N., Holm, E.A., Integr. Mater. Manuf. Innov. 6, 197 (2017).
51.Gaultois, M.W., Sparks, T.D., Borg, C.K.H., Seshadri, R., Bonificio, W.D., Clarke, D.R., Chem. Mater. 25, 2911 (2013).
52.Zunger, A., Phys. Rev. B Condens. Matter 22, 5839 (1980).
53.Pettifor, D.G., Mater. Sci. Technol. 4, 675 (1988).
54.Villars, P., Phillips, J., Phys. Rev. B Condens. Matter 37, 2345 (1988).
55.Lukas, H., Fries, S.G., Sundman, B., Computational Thermodynamics (Cambridge University Press, Cambridge, UK, 2007).
56.Sparks, T.D., Gaultois, M.W., Oliynyk, A., Brgoch, J., Meredig, B., Scr. Mater. 111, 10 (2015).
57.Suram, S.K., Haber, J.A., Jin, J., Gregoire, J.M., ACS Comb. Sci. 17, 224 (2015).
58.Balachandran, P.V., Xue, D., Theiler, J., Hogden, J., Lookman, T., Sci. Rep. 6, 19660 (2016).
59.Ling, J., Hutchinson, M., Antono, E., Paradiso, S., Meredig, B., Integr. Mater. Manuf. Innov. 6, 207 (2017).
60.Xue, D., Balachandran, P.V., Hogden, J., Theiler, J., Xue, D., Lookman, T., Nat. Commun. 7, 11241 (2016).
61.Suram, S.K., Xue, Y., Bai, J., Le Bras, R., Rappazzo, B., Bernstein, R., Bjorck, J., Zhou, L., van Dover, R.B., Gomes, C.P., Gregoire, J.M., ACS Comb. Sci. 19, 37 (2017).
62.Green, M.L., Choi, C.L., Hattrick-Simpers, J.R., Joshi, A.M., Takeuchi, I., Barron, S.C., Campo, E., Chiang, T., Empedocles, S., Gregoire, J.M., Kusne, A.G., Martin, J., Mehta, A., Persson, K., Trautt, Z., Van Duren, J., Zakutayev, A., Appl. Phys. Rev. 4, 11105 (2017).
64.Lu, X.-G., Sci. Bull. 60, 1966 (2015).
65.Nikolaev, P., Hooper, D., Webber, F., Rao, R., Decker, K., Krein, M., Poleski, J., Barto, R., Maruyama, B., NPJ Comput. Mater. 2, 16031 (2016).
66.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., JOM 68, 2053 (2016).
67.Puchala, B., Tarcea, G., Marquis, E.A., Hedstrom, M., Jagadish, H.V., Allison, J.E., JOM 68, 2035 (2016).
68.Nguyen, P., Konstanty, S., Nicholson, T., O’Brien, T., Schwartz-Duval, A., Spila, T., Nahrstedt, K., Campbell, R.H., Gupta, I., Chan, M., McHenry, K., Paquin, N., 2017 17th IEEE/ACM Int. Symp. Cluster, Cloud and Grid Comput. (CCGRID) (IEEE, 2017), pp. 1120.
69.Kim, E., Huang, K., Tomala, A., Matthews, S., Strubell, E., Saunders, A., McCallum, A., Olivetti, E., Sci. Data 4, 170127 (2017).
70.Swain, M.C., Cole, J.M., J. Chem. Inf. Model. 56, 1894 (2016).
71.Tchoua, R.B., Chard, K., Audus, D.J., Ward, L.T., Lequieu, J., De Pablo, J.J., Foster, I.T., 2017 IEEE 13th Int. Conf. e-Science (e-Science) (IEEE, 2017), pp. 109118.
72.Beckman, P., Skluzacek, T.J., Chard, K., Foster, I., Proc. 29th Int. Conf. Scientific Statistical Database Mgmt.—SSDBM ’17 (ACM Press, New York, 2017), https://dl.acm.org/citation.cfm?doid=3085504.3091116.
73.Wilkinson, M.D., Dumontier, M., Aalbersberg, Ij.J., Appleton, G., Axton, M., Baak, A., Blomberg, N., Boiten, J.-W., da Silva Santos, L.B., Bourne, P.E., Bouwman, J., Brookes, A.J., Clark, T., Crosas, M., Dillo, I., Dumon, O., Edmunds, S., Evelo, C.T., Finkers, R., Gonzalez-Beltran, A., Gray, A.J.G., Groth, P., Goble, C., Grethe, J.S., Heringa, J., ’t Hoen, P.A., Hooft, R., Kuhn, T., Kok, R., Kok, J., Lusher, S.J., Martone, M.E., Mons, A., Packer, A.L., Persson, B., Rocca-Serra, P., Roos, M., van Schaik, R., Sansone, S.-A., Schultes, E., Sengstag, T., Slater, T., Strawn, G., Swertz, M.A., Thompson, M., van der Lei, J., van Mulligen, E., Velterop, J., Waagmeester, A., Wittenburg, P., Wolstencroft, K., Zhao, J., Mons, B., Sci. Data 3, 160018 (2016).
74.Blaiszik, B., Chard, K., Pruyne, J., Ananthakrishnan, R., Tuecke, S., Foster, I., JOM 68, 2045 (2016).
75.O’Mara, J., Meredig, B., Michel, K., JOM 68, 2031 (2016).

Keywords

Strategies for accelerating the adoption of materials informatics

  • Logan Ward (a1), Muratahan Aykol (a2), Ben Blaiszik (a3), Ian Foster (a4), Bryce Meredig (a5), James Saal (a6) and Santosh Suram (a7)...

Metrics

Altmetric attention score

Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed