Selected Papers from the International Workshop on Lead-free Piezoelectrics and Novel Ferroic Materials, International Center for Dielectric Research (ICDR) Workshop Series, Xi’an Jiaotong University, Xi’an, P. R. China, October 16–18, 2015 — Research PapersOpen Access

First principles materials design of novel functional oxides

Valentino R. Cooper

Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA

E-mail Address: coopervr@ornl.gov

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Brian K. Voas

Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011, USA

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Craig A. Bridges

Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA

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James R. Morris

Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA

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, and

Scott P. Beckman

School of Mechanical and Materials Engineering, Washington State University, Pulmann, WA 99196, USA

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https://doi.org/10.1142/S2010135X16500119Cited by:2 (Source: Crossref)

Abstract

We review our efforts to develop and implement robust computational approaches for exploring phase stability to facilitate the prediction-to-synthesis process of novel functional oxides. These efforts focus on a synergy between (i) electronic structure calculations for properties predictions, (ii) phenomenological/empirical methods for examining phase stability as related to both phase segregation and temperature-dependent transitions and (iii) experimental validation through synthesis and characterization. We illustrate this philosophy by examining an inaugural study that seeks to discover novel functional oxides with high piezoelectric responses. Our results show progress towards developing a framework through which solid solutions can be studied to predict materials with enhanced properties that can be synthesized and remain active under device relevant conditions.

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References

1. DOE, Directing matter and energy: Five challenges for science and the imagination (2007). Google Scholar
2. R. Armiento, B. Kozinsky, M. Fornari and G. Ceder, Screening for high-performance piezoelectrics using high-throughput density functional theory, Phys. Rev. B 84 (2011) 014103. Crossref, Google Scholar
3. S. R. Broderick, H. Aourag and K. Rajan, Classification of oxide compounds through data-mining density of states spectra, J. Am. Ceram. Soc. 94 (2011) 2974. Crossref, Google Scholar
4. S. R. Broderick, H. Aourag and K. Rajan, Data mining density of states spectra for crystal structure classification: An inverse problem approach, Stat. Anal. Data Min. 1 (2009) 353. Crossref, Google Scholar
5. G. Hautier, C. C. Fischer, A. Jain, T. Mueller and G. Ceder, Finding natures missing ternary oxide compounds using machine learning and density functional theory, Chem. Mater. 22 (2010) 3762. Crossref, Google Scholar
6. A. Jain, G. Hautier, C. J. Moore, S. P. Ong, C. C. Fischer, T. Mueller, K. A. Persson and G. Ceder, A high-throughput infrastructure for density functional theory calculations, Comput. Mater. Sci. 50 (2011) 2295. Crossref, Google Scholar
7. B. Kang and G. Ceder, Battery materials for ultrafast charging and discharging, Nature 458 (2009) 190. Crossref, Google Scholar
8. D. Morgan, A. Van der Ven and G. Ceder, Li conductivity in Li_xMPO₄ (M = Mn, Fe, Co, N) olivine materials, Electrochem. Solid-State Lett. 7 (2004) A30. Crossref, Google Scholar
9. S. P. Ong, L. Wang, B. Kang and G. Ceder, Li-Fe-P-O₂ phase diagram from first principles calculations, Chem. Mater. 20 (2008) 1798. Crossref, Google Scholar
10. H. Zenasni, H. Aourag, S. R. Broderick and K. Rajan, Electronic structure prediction via data-mining the empirical pseudopotential method, Phys. Status Solidi B 247 (2010) 115. Crossref, Google Scholar
11. Cambridge Structural Database (CSD), http://www.ccdc.cam.ac.uk/. Google Scholar
12. Inorganic Crystal Structure Database (ICSD), https://icsd.fiz-karlsruhe.de/. Google Scholar
13. A. Jain, S. P. Ong, G. Hautier, W. Chen, W. D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder and K. A. Persson, The materials project: A materials genome approach to accelerating materials innovation, APL Materials 1 (1), (2013) 011002. Crossref, Google Scholar
14. Combinatorial Sciences and Materials Informatics Collaboratory (CoSMIC), http://cosmic.mse.iastate.edu/. Google Scholar
15. G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari and B. Kozinsky, AiiDA: Automated interactive infrastructure and database for computational science, Comp. Mat. Sci. 111 (2016) 218. Crossref, Google Scholar
16. Automatic Flow for materials discovery, (Aflow) http://www.aflowlib.org/. Google Scholar
17. Materials Genome Initiative (MGI), https://www.whitehouse.gov/mgi. Google Scholar
18. S. M. Woodley and R. Catlow, Crystal structure prediction from first principles, Nat. Mater. 7 (2008) 937. Crossref, Google Scholar
19. B. Noheda, D. E. Cox, G. Shirane, J. A. Gonzalo, L. E. Cross and S.-E. Park, A monoclinic ferroelectric phase in the Pb(Zr_1−xTi_x)O₃ solid solution, Appl. Phys. Lett. 74 (1999) 2059. Crossref, Google Scholar
20. H. Fu and R. E. Cohen, Polarization rotation mechanism for ultrahigh electromechanical response in single-crystal piezoelectrics, Nature 403 (2000) 281. Crossref, Google Scholar
21. R. Guo, L. E. Cross, S.-E. Park, B. Noheda, D. E. Cox and G. Shirane, Origin of the high piezoelectric response in PbZr_1−xTi_xO₃, Phys. Rev. Lett. 84 (2000) 5423. Crossref, Google Scholar
22. M. Ghita, M. Fornari, D. J. Singh and S. V. Halilov, Interplay between A-site and B-site driven instabilities in perovskites, Phys. Rev. B 72 (2005) 054114. Crossref, Google Scholar
23. V. R. Cooper, I. Grinberg, N. R. Martin and A. M. Rappe, Local structure of PZT, AIP Conf. Proc. 626 (2002) 26. Crossref, Google Scholar
24. I. Grinberg, V. R. Cooper and A. M. Rappe, Relationship between local structure and phase transitions of a disordered solid solution, Nature 419 (2002) 909. Crossref, Google Scholar
25. M. R. Suchomel, A. M. Fogg, M. Allix, H. Niu, J. B. Claridge and M. J. Rosseinsky, Bi₂ZnTiO₆:A lead-free closed-shell polar perovskite with a calculated ionic polarization of 150 μC∕cm⁻², Chem. Mater. 18 (2006) 4987. Crossref, Google Scholar
26. A. Aguadero, J. Alonso, M. Martínez-Lope and M. Fernández-Díaz, Crystallo-chemical evolution of the La₂ZnTiO₆ double perovskite upon reduction: A structural study, Solid State Sci. 13 (2011) 13. Crossref, Google Scholar
27. T. Qi, I. Grinberg and A. M. Rappe, First-principles investigation of the highly tetragonal ferroelectric material Bi(Zn_1∕2Ti_1∕2)O₃, Phys. Rev. B 79 (2009) 094114. Crossref, Google Scholar
28. I. Grinberg and A. M. Rappe, Local structure and macroscopic properties in PbMg_1∕3Nb_2∕3O₃-PbTiO₃ and PbZn_1∕3N_2∕3O₃-PbTiO₃ solid solutions, Phys. Rev. B 70 (2004) 220101(R). Crossref, Google Scholar
29. I. Grinberg and A. M. Rappe, Nonmonotonic T_c trends in Bi-based ferroelectric perovskite solid solutions, Phys. Rev. Lett. 98 (2007) 037603. Crossref, Google Scholar
30. R. J. Zeches, M. D. Rossell, J. X. Zhang, A. J. Hatt, Q. He, C.-H. Yang, A. Kumar, C. H. Wang, A. Melville, C. Adamo, G. Sheng, Y.-H. Chu, J. F. Ihlefeld, R. Erni, C. Ederer, V. Gopalan, L. Q. Chen, D. G. Schlom, N. A. Spaldin, L. W. Martin and R. Ramesh, A strain-driven morphotropic phase boundary in BiFeO₃, Science 326 (2009) 977. Crossref, Google Scholar
31. C. Beekman, W. Siemons, T. Z. Ward, J. D. Budai, J. Z. Tischler, R. Xu, W. Liu, N. Balke, J. H. Nam and H. M. Christen, Unit cell orientation of tetragonal-like BiFeO₃ thin films grown on highly miscut LaAlO₃ substrates, Appl. Phys. Lett. 102 (2013) 221910. Crossref, Google Scholar
32. Z. Chen, Z. Luo, C. Huang, Y. Qi, P. Yang, L. You, C. Hu, T. Wu, J. Wang, C. Gao, T. Sritharan and L. Chen, Low-symmetry monoclinic phases and polarization rotation path mediated by epitaxial strain in multiferroic BiFeO₃ thin films, Adv. Funct. Mater. 21 (2011) 133. Crossref, Google Scholar
33. H. Béa, B. Dupé, S. Fusil, R. Mattana, E. Jacquet, B. Warot-Fonrose, F. Wilhelm, A. Rogalev, S. Petit, V. Cros, A. Anane, F. Petroff, K. Bouzehouane, G. Geneste, B. Dkhil, S. Lisenkov, I. Ponomareva, L. Bellaiche, M. Bibes and A. Barthélémy, Evidence for room-temperature multiferroicity in a compound with a giant axial ratio, Phys. Rev. Lett. 102 (2009) 217603. Crossref, Google Scholar
34. V. R. Cooper, J. R. Morris, S. Takagi and D. J. Singh, La-driven morphotropic phase boundary in the Bi(Zn_1∕2Ti_1∕2)O₃−La(Zn_1∕2Ti_1∕2)O₃ −PbTiO₃ solid solution, Chem. Mater. 24 (2012) 447. Crossref, Google Scholar
35. Private communication with Z.-G. Ye. Google Scholar
36. N. J. Ramer and A. M. Rappe, Virtual-crystal approximation that works: Locating a compositional phase boundary in Pb(Zr,Ti)O₃, Phys. Rev. B Rapid Commun. 62 (2000) R743. Crossref, Google Scholar
37. L. Bellaiche and D. Vanderbilt, Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites, Phys. Rev. B 61 (2000) 7877. Crossref, Google Scholar
38. G. M. Stocks and H. Winter, Self-consistent-field-Korringa-Kohn-Rostoker-coherent-potential approximation for random alloys, Z. Phys. B 46 (1982) 95. Crossref, Google Scholar
39. G. M. Stocks and A. Gonis, (eds.), Alloy Phase Stability (Kluwer Academic, Dordrecht, 1989). Crossref, Google Scholar
40. R. E. Cohen, Origin of ferroelectricity in perovskite oxides, Nature 358 (1992) 136. Crossref, Google Scholar
41. C. G. F. Stenger and A. J. Burggraaf, Order-disorder reactions in the ferroelectric perovskites Pb(Sc_1∕2Nb_1∕2)O₃ and Pb(Sc_1∕2Ta_1∕2)O₃. II. Relation between ordering and properties, Phys. Status Solidi A 61 (1980) 33. Crossref, Google Scholar
42. S. Tinte, M. G. Stachiotti, M. Sepliarsky, R. L. Migoni and C. O. Rodriquez, Atomistic modeling of BaTiO₃ based on first-principles calculations, J. Phys.: Condens. Matter 11 (1999) 9679. Crossref, Google Scholar
43. M. Sepliarsky, S. R. Phillpot, M. G. Stachiotti and R. L. Migoni, Ferroelectric phase transitions and dynamical behavior in KNbO₃/KTaO₃ superlattices by molecular-dynamics simulation, J. Appl. Phys. 91 (2002) 3165. Crossref, Google Scholar
44. S. Tinte, J. Íñiguez, K. M. Rabe and D. Vanderbilt, Quantitative analysis of the first-principles effective Hamiltonian approach to ferroelectric perovskites, Phys. Rev. B 67 (2003) 064106. Crossref, Google Scholar
45. I. Grinberg, V. R. Cooper and A. M. Rappe, Oxide chemistry and local structure of PbZr_xTi_1−xO₃ studied by density-functional theory supercell calculations, Phys. Rev. B 69 (2004) 144118. Crossref, Google Scholar
46. L. Walizer, S. Lisenkov and L. Bellaiche, Finite-temperature properties of (Ba,Sr)TiO₃ systems from atomistic simulations, Phys. Rev. B 73 (2006) 144105. Crossref, Google Scholar
47. Y.-H. Shin, I. Grinberg, I.-W. Chen and A. M. Rappe, Nucleation and growth mechanism of ferroelectric domain-wall motion, Nature 449 (2007) 06165. Crossref, Google Scholar
48. A. Zunger, S. H. Wei, L. G. Ferreira and J. E. Bernard, Special quasirandom structures, Phys. Rev. Lett. 65 (1990) 353. Crossref, Google Scholar
49. A. van de Walle, G. Ceder and U. V. Waghmare, First-principles computation of the vibrational entropy of ordered and disordered Ni₃Al, Phys. Rev. Lett. 80 (1998) 4911. Crossref, Google Scholar
50. J. von Pezold, A. Dick, M. Friák and J. Neugebauer, Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al-Ti, Phys. Rev. B 81 (2010) 094203. Crossref, Google Scholar
51. J. Frantti, Y. Fujioka and R. M. Nieminen, Pressure-induced phase transitions in PbTiO₃: A query for the polarization rotation theory, J. Phys. Chem. B 111 (2007) 4287. Crossref, Google Scholar
52. A. M. Saitta, S. de Gironcoli and S. Baroni, Structural and electronic properties of a wide-gap quaternary solid solution: (Zn, Mg) (S, Se), Phys. Rev. Lett. 80 (1998) 4939. Crossref, Google Scholar
53. S.-H. Wei and A. Zunger, Giant and composition-dependent optical bowing coefficient in GaAsN alloys, Phys. Rev. Lett. 76 (1996) 664. Crossref, Google Scholar
54. B. K. Voas, T.-M. Usher, X. Liu, S. Li, J. L. Jones, X. Tan, V. R. Cooper and S. P. Beckman, Special quasirandom structures to study the (K_0.5Na_0.5)NbO₃ random alloy, Phys. Rev. B 90 (2014) 024105. Crossref, Google Scholar
55. Y.-J. Dai, X.-W. Zhang and K.-P. Chen, Morphotropic phase boundary and electrical properties of K_1−xNa_xNbO₃ lead-free ceramics, Appl. Phys. Lett. 94 (2009) 042905. Crossref, Google Scholar
56. C. W. Ahn, S. Y. Lee, H. J. Lee, A. Ullah, J. S. Bae, E. D. Jeong, J. S. Choi, B. H. Park and I. W. Kim, The effect of K and Na excess on the ferroelectric and piezoelectric properties of K_0.5Na_0.5NbO₃ thin films, J. Phys. D 42 (2009) 215304. Crossref, Google Scholar
57. J. Tellier, B. Malic, B. Dkhil, D. Jenko, J. Cilensek and M. Kosec, Crystal structure and phase transitions of sodium potassium niobate perovskites, Solid State Sci. 11 (2009) 320. Crossref, Google Scholar
58. L. Wu, J. L. Zhang, C. L. Wang and J. C. Li, Influence of compositional ratio K/Na on physical properties in (K_xNa_1−x)NbO₃ ceramics, J. Appl. Phys. 103 (2008) 084116. Crossref, Google Scholar
59. S. P. Beckman, X. Wang, K. M. Rabe and D. Vanderbilt, Ideal barriers to polarization reversal and domain-wall motion in strained ferroelectric thin films, Phys. Rev. B 79 (2009) 144124. Crossref, Google Scholar
60. H. B. Krause and D. L. Gibbon, Z. Kristallogr. 134 (1971) 44. Google Scholar
61. A. D. Hilton, D. J. Barber, C. A. Randall and T. R. Shrout, On short range ordering in the perovskite lead magnesium niobate, J. Mater. Sci. 25 3461. Crossref, Google Scholar
62. P. K. Davies and M. A. Akbas, Chemical order in PMN-related relaxors: Structure, modification, and impact on properties, J. Phys. Chem. Solids 61 (2000) 159. Crossref, Google Scholar
63. S. A. Prosandeev, E. Cockayne, B. P. Burton, S. Kamba, J. Petzelt, Y. Yuzyuk, R. S. Katiyar and S. B. Vakhrushev, Lattice dynamics in PbMg_1∕3Nb_2∕3O₃, Phys. Rev. B 70 (2004) 134110. Crossref, Google Scholar
64. F. Chu, I. M. Reaney and N. Setter, Spontaneous (zero-field) relaxor-to-ferroelectric-phase transition in disordered Pb(Sc_1∕2Nb_1∕2)O₃, J. Appl. Phys. 77 (1995) 1671. Crossref, Google Scholar
65. C. Malibert, B. Dkhil, J. M. Kiat, D. Durand, J. F. Bérar and A. Spasojevic-de Biré, Order and disorder in the relaxor ferroelectric perovskite Pb(Sc_1∕2Nb_1∕2)O₃ (PSN): Comparison with simple perovskites BaTiO₃ and PbTiO₃, J. Phys.: Condens. Matter 9 (1997) 7485. Crossref, Google Scholar
66. B. K. Voas, S. P. Beckman and V. R. Cooper, Morphotropic phase boundary in a lead free ferreoelectric solid solution: Bi(Zn_1∕2Ti_1∕2)O₃-La(Zn_1∕2Ti_1∕2)O₃-SrTiO₃, unpublished (2016). Google Scholar
67. A. van de Walle and M. Asta, First-principles modeling of phase Equilibria, Handbook of Materials Modeling, eds. S. Yip (Springer, 2005), pp. 349. Crossref, Google Scholar
68. M. Asta, V. Ozolins and C. Woodward, A first-principles approach to modeling alloy phase equilibria, JOM 53 (2001) 16. Crossref, Google Scholar
69. M. Asta, M. van Schilfgaarde and D. de Fontaine, A first-principles study of the phase stability of fcc-and hcp-based Ti-Al alloys, MRS Proc., eds. I. Baker, J. Whittenberger, R. Darolia and M. Yoo, MRS Online Proceedings Library Archive, Vol. 288 (1992), p. 153. Google Scholar
70. G. Rubin and A. Finel, Application of first-principles methods to binary and ternary alloy phase diagram predictions, J. Phys.: Condens. Matter 7 (1995) 3139. Crossref, Google Scholar
71. D. Andersson, P. Korzhavyi and B. Johansson, First-principles based calculation of binary and multicomponent phase diagrams for titanium carbonitride, Calphad 32 (2008) 543. Crossref, Google Scholar
72. W. P. Huhn, M. Widom and M. C. Gao, First principles modeling of the temperature dependent ternary phase diagram for the Cu-Pd-S system, Comput. Mater. Sci. 92 (2014) 377. Crossref, Google Scholar
73. A. V. Ruban and V. I. Razumovskiy, First-principles based thermodynamic model of phase equilibria in bcc Fe-Cr alloys, Phys. Rev. B 86 (2012) 174111. Crossref, Google Scholar
74. D. Reith, M. Stöhr, R. Podloucky, T. C. Kerscher and S. Müller, First-principles modeling of temperature- and concentration-dependent solubility in the phase-separating alloy Fe_xCu_1−x, Phys. Rev. B 86 (2012) 020201. Crossref, Google Scholar
75. S. Zhou, Y. Wang, C. Jiang, J. Zhu, L.-Q. Chen and Z.-K. Liu, First-principles calculations and thermodynamic modeling of the Ni-Mo system, Mater. Sci. Eng. A 397 (2005) 288. Crossref, Google Scholar
76. V. Ozoliņš, C. Wolverton and A. Zunger, Cu-Au, Ag-Au, Cu-Ag, and Ni-Au intermetallics: First-principles study of temperature-composition phase diagrams and structures, Phys. Rev. B 57 (1998) 6427. Crossref, Google Scholar
77. M. C. Troparevsky, J. R. Morris, P. R. C. Kent, A. R. Lupini and G. M. Stocks, Criteria for predicting the formation of single-phase high-entropy alloys, Phys. Rev. X (2015) 011041. Google Scholar
78. A. Dwivedi, W. Qu and C. A. Randall, Preparation and characterization of high-temperature ferroelectric xBi(Mg_1∕2Ti_1∕2)O₃-yBi(Zn_1∕2Ti_1∕2)O₃-zPbTiO₃ perovskite ternary solid solution, J. Am. Ceram. Soc. 94 (2011) 4371. Crossref, Google Scholar
79. M. R. Suchomel and P. K. Davies, Enhanced tetragonality in (x)PbTiO₃-(1−x)Bi(Zn_1∕2Ti_1∕2)O₃ and related solid solution systems, Appl. Phys. Lett. 86 (2005) 262905. Crossref, Google Scholar
80. Z. Yao, K. Lu, C. Xu, H. Hao, Q. Xu, Z. Song, Z. Yu, A. Ullah and H. Liu, La-driven variation in structure and property of (Bi,La)(Zn_0.5Ti_0.5)O₃-PbTiO₃ high-temperature piezoceramics, J. Alloys Compd. 663 (2016) 41. Crossref, Google Scholar

Vol. 06, No. 02

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Received 30 January 2016

Revised 11 March 2016

Accepted 16 March 2016

Published: 31 May 2016

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This is an Open Access article published by World Scientific Publishing Company. It is distributed under the terms of the Creative Commons Attribution 4.0 (CC-BY) License. Further distribution of this work is permitted, provided the original work is properly cited.

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First principles materials design of novel functional oxides

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