Combinatorial screening for new materials in unconstrained composition space with machine learning

Physical Review B - Condensed Matter and Materials Physics

Volumn 89, Issue 9, 2014, Pages

  Meredig, B ^a   Agrawal, A ^a   Kirklin, S ^a   Saal, J E ^a   Doak, J W ^a   Thompson, A ^a   Zhang, K ^a   Choudhary, A ^a   Wolverton, C ^a  

^a Northwestern University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84897840142     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.89.094104     Document Type: Article

References (32)

1. T. Hey, S. Tansley, and K. M. Tolle, The Fourth Paradigm: Data-Intensive Scientific Discovery (Microsoft Research, Redmond, WA, 2009).
2. K. Rajan, Mater. Today 8, 38 (2005). 10.1016/S1369-7021(05)71123-8
3. S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, Phys. Rev. Lett. 91, 135503 (2003). PRLTAO 0031-9007 10.1103/PhysRevLett.91.135503
4. M. Rupp, A. Tkatchenko, K.-R. Müller, and O. A. von Lilienfeld, Phys. Rev. Lett. 108, 058301 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108. 058301
5. J. C. Snyder, M. Rupp, K. Hansen, K.-R. Müller, and K. Burke, Phys. Rev. Lett. 108, 253002 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.253002
6. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). PHRVAO 0031-899X 10.1103/PhysRev.136.B864
7. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
8. X. W. Zhang, L. P. Yu, A. Zakutayev, and A. Zunger, Adv. Funct. Mater. 22, 1425 (2012). AFMDC6 1616-3028 10.1002/adfm.201102546
9. L. Yu and A. Zunger, Phys. Rev. Lett. 108, 068701 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.068701
10. J. W. Bennett, K. F. Garrity, K. M. Rabe, and D. Vanderbilt, Phys. Rev. Lett. 109, 167602 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.109.167602
11. A. Roy, J. W. Bennett, K. M. Rabe, and D. Vanderbilt, Phys. Rev. Lett. 109, 037602 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.109.037602
12. S. Kirklin, B. Meredig, and C. Wolverton, Adv. Energy Mater. 3, 252 (2012). 10.1002/aenm.201200593
13. G. Hautier, C. C. Fischer, A. Jain, T. Mueller, and G. Ceder, Chem. Mater. 22, 3762 (2010). CMATEX 0897-4756 10.1021/cm100795d
14. C. C. Fischer, K. J. Tibbetts, D. Morgan, and G. Ceder, Nat. Mater. 5, 641 (2006). 10.1038/nmat1691
15. C. W. Glass, A. R. Oganov, and N. Hansen, Comput. Phys. Commun. 175, 713 (2006). CPHCBZ 0010-4655 10.1016/j.cpc.2006.07.020
16. G. Trimarchi and A. Zunger, Phys. Rev. B 75, 104113 (2007). PLRBAQ 0556-2805 10.1103/PhysRevB.75.104113
17. C. Wolverton and V. Ozolins, Phys. Rev. B 75, 064101 (2007). PLRBAQ 0556-2805 10.1103/PhysRevB.75.064101
18. G. Trimarchi, A. J. Freeman, and A. Zunger, Phys. Rev. B 80, 092101 (2009). PLRBAQ 0556-2805 10.1103/PhysRevB.80.092101
19. Y. Ma, M. Eremets, A. R. Oganov, Y. Xie, I. Trojan, S. Medvedev, A. O. Lyakhov, M. Valle, and V. Prakapenka, Nature 458, 182 (2009). 10.1038/nature07786
20. A. R. Oganov, J. Chen, C. Gatti, Y.-Z. Ma, Y.-M. Ma, C. W. Glass, Z. Liu, T. Yu, O. O. Kurakevych, and V. L. Solozhenko, Nature 457, 863 (2009). 10.1038/nature07736
21. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevB.89.094104 for full calculation details and list of predicted materials.
22. N. Ampazis, in Artificial Neural Networks-ICANN 2010, edited by K. Diamantaras, W. Duch, and L. S. Iliadis, Lecture Notes in Computer Science (Springer, Berlin, 2010), Vol. 6354, pp. 429-434.
23. D. N. Reshef, Y. A. Reshef, H. K. Finucane, S. R. Grossman, G. McVean, P. J. Turnbaugh, E. S. Lander, M. Mitzenmacher, and P. C. Sabeti, Science 334, 1518 (2011). SCIEAS 0036-8075 10.1126/science.1205438
24. G. Bell, T. Hey, and A. Szalay, Science 323, 1297 (2009). SCIEAS 0036-8075 10.1126/science.1170411
25. A. Jain, G. Hautier, C. J. Moore, S. P. Ong, C. C. Fischer, T. Mueller, K. A. Persson, and G. Ceder, Comput. Mater. Sci. 50, 2295 (2011). CMMSEM 0927-0256 10.1016/j.commatsci.2011.02.023
26. K. S. Yang, W. Setyawan, S. D. Wang, M. Buongiorno-Nardelli, and S. Curtarolo, Nat. Mater. 11, 614 (2012). 10.1038/nmat3332
27. T. Mueller and G. Ceder, Phys. Rev. B 80, 024103 (2009). PLRBAQ 0556-2805 10.1103/PhysRevB.80.024103
28. M. Hillert, Phase Equilibria, Phase Diagrams and Phase Transformations: Their Thermodynamic Basis (Cambridge University Press, Cambridge, 2008).
29. Y. M. Muggianu, M. Gambino, and J. P. Bros, J. Chim. Phys. Phys.-Chim. Biol. 72, 83 (1975).
30. V. Stevanovic, S. Lany, X. W. Zhang, and A. Zunger, Phys. Rev. B 85, 115104 (2012). PLRBAQ 0556-2805 10.1103/PhysRevB.85.115104
31. J. A. Swets, Science 240, 1285 (1988). SCIEAS 0036-8075 10.1126/science.3287615
32. T. G. Dietterich, in Multiple Classifier Systems: 1st International Workshop, MCS 2000, edited by J. Kittler and F. Roli, Lecture Notes in Computer Science (Springer, Berlin, 2000), Vol. 1857, pp. 1-15.