Impact of uniaxial strain and doping on oxygen diffusion in CeO2

Scientific Reports

Volumn 4, Issue , 2014, Pages

  Rushton, M J D ^a   Chroneos, A ^a,b  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

^b Faculty of Engineering and Computing   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84906223241     PISSN: None     EISSN: 20452322     Source Type: Journal    
DOI: 10.1038/srep06068     Document Type: Article

References (57)

1. Brandon, N. P., Skinner, S. & Steele, B. C. H. Recent advances in materials for fuel cells. Annu. Rev. Mater. Res. 33, 183-213 (2003).
2. Fleig, J. Solid oxide fuel cell cathodes: Polarization mechanisms and modelling of the electrochemical performance. Annu. Rev. Mater. Res. 33, 361-382 (2003).
3. Solovyov, V. F. et al. Highly efficient solid state catalysis by reconstructed (001) ceria surface. Sci. Rep. 4, 4627 (2014).
4. Shao, Z. et al.,Athermally self-sustained micro solid oxide fuel cell stack with high power density. Nature 435, 795-798 (2005). (Pubitemid 40839726)
5. Rupasov, et al. Oxygen diffusion in Sr0.75Y0.25CoO2.625: A molecular dynamics study. Phys. Rev. B 79, 172102 (2009).
6. Parfitt, D., Chroneos, A., Kilner, J. A. & Grimes, R. W. Molecular dynamics study of oxygen diffusion in Pr2NiO4 1 d. Phys. Chem. Chem. Phys. 12, 6834-6836 (2010).
7. Seymour, I. D. et al. Anisotropic oxygen diffusion in PrBaCo2O5.5 double perovskites. Solid State Ionics 216, 41-43 (2012).
8. Kushima, A. et al. Interstitialcy diffusion of oxygen in tetragonal La2CoO4 1 d. Phys. Chem. Chem. Phys. 13, 2242-2249 (2011).
9. Steele, B. C. H. & Heinzel, A. Materials for fuel cell technologies. Nature 411, 345-352 (2001).
10. Luckyanova, M. L. et al. Thermal conductivity control by oxygen defect concentration modification in reducible oxides: The case of Pr0.1Ce0.9O2-d thin films. Appl. Phys. Lett. 104, 061911 (2014).
11. Wang, H., Chroneos, A. & Schwingenschlögl, U. Impact of doping on the ionic conductivity of ceria: a comprehensive model. J. Chem. Phys. 138, 224705 (2013).
12. Yashima, M. & Takizawa, T. Atomic displacement parameters of ceria doped with rare-earth oxide Ce0.8R0.2O1.9 (R 5 La, Nd, Sm, Gd, Y, and Yb) and correlation with oxide-ion conductivity. J. Phys. Chem. C 114, 2385-2392 (2010).
13. Tuller, H. L. Oxygen-ion conduction and structural disorder in conductive oxides. J. Phys. Chem. Solids 55, 1393-1404 (1994).
14. Lashtabeg, A. & Skinner, S. J. Solid oxide fuel cells - a challenge for materials chemists. J. Mater. Chem. 16, 3161-3170 (2006).
15. Stephens, I. E. L. & Kilner, J. A. Ionic conductivity of Ce1-xNdxO2-x/2. Solid State Ionics 177, 669-676 (2006).
16. Dholabhai, P. P., Adams, J. B., Crozier, P. & Sharma, R. A density functional study of defect migration in gadolinium doped ceria. Phys. Chem. Chem. Phys. 12, 7904-7910 (2010).
17. Sata, N., Eberman, K., Eberl, K. & Maier, J. Mesoscopic fast ion conduction in nanometer-scale planar heterostructures. Nature 408, 946-949 (2000). (Pubitemid 32103291)
18. Guo, X. X., Matei, I., Lee, J. S. & Maier, J. Ion conduction across nanosized CaF2/ BaF2 multilayer heterostructures. Appl. Phys. Lett. 91, 103102 (2007).
19. Barriocanal, J. G. et al. Colossal ionic conductivity at interfaces of epitaxial ZrO2: Y2O3/SrTiO3 heterostructures. Science 321, 676-680 (2008).
20. Kilner, J. A. Ionic conductors feel the strain. Nature Mater. 7, 838-839 (2008).
21. Suzuki, K. et al.Molecular dynamics simulation of enhanced oxygen ion diffusion in strained yttria stabilized zirconia. Appl. Phys. Lett. 73, 1502-1504 (1998). (Pubitemid 128671895)
22. Dezanneau, G., Hermet, J. & Dupé, B. Effects of biaxial strain on bulk 8% yttria stabilized zirconia ion conduction through molecular dynamics. Int. J. Hydrogen Energy 37, 8081-8086 (2012).
23. Kushima, A. & Yildiz, B. Oxygen ion diffusivity in strained yttria stabilized zirconia: Where is the fastest strain. J. Mater. Chem. 20, 4809-4819 (2010).
24. De Souza, R. A., Ramadan, A. & Hörner, S. Modifying the barriers for oxygen vacancy migration in fluorite structured CeO2 electrolytes through strain: A computer simulation study. Energy Environ. Sci. 5, 5445-5453 (2012).
25. Rushton, M. J. D., Chroneos, A., Skinner, S. J., Kilner, J. A. & Grimes, R. W. Effect of strain on the oxygen diffusion in yttria and gadolinia co-doped ceria. Solid State Ionics 230, 37-42 (2013).
26. Hinterberg, J., Zacherle, T. &De Souza, R. A. Activation volume tensor for oxygen vacancy migration in strained CeO2 electrolytes. Phys. Rev. Lett. 110, 205901 (2013).
27. Marrocchelli, D., Bishop, S. R., Tuller, H. L. & Yildiz, B. Understanding chemical expansion in non-stoichiometric oxides: Ceria and zirconia case studies. Adv. Funct. Mater. 22, 1958-1965 (2012).
28. Marrocchelli, D., Bishop, S. R. & Kilner J. Chemical expansion and its dependence on the host cation radius. J. Mater. Chem. A 1, 7673-7680 (2013).
29. Cooper, M. W. D., Rushton, M. J. D. & Grimes, R. W. A many body potential approach to modelling the thermomechanical properties of actinide oxides. J. Phys. Condens. Matter 26, 105401 (2014).
30. Xu, H. et al. A critical assessment of interatomic potentials for ceria with application to its elastic properties. Solid State Ionics 181, 551-556 (2010).
31. Rushton, M. J. D. & Chroneos, A. A critical assessment of interatomic potentials for ceria with application to its elastic properties revisited. J. Mater. Sci.: Mater. Electron. 24, 4590-4592 (2013).
32. Finnis, M. W. & Sinclair, J. E. A simple empirical N-body potential for transition metals. Philos. Mag. A 50, 45-55 (1984). (Pubitemid 14624953)
33. Daw, M. S. & Baskes, M. I. Semiempirical, quantum mechanical calculation of hydrogen embrittlement in metals. Phys. Rev. Lett. 50, 1285-1288 (1983).
34. Daw, M. S. & Baskes, M. I. Embedded-atom method: Derivation and application to impurities, surfaces and other defects in metals. Phys. Rev. B 29, 6443 (1984).
35. Born, M. & Huang, K. Dynamical theory of crystal lattices (Clarendon Press, Oxford, 1954).
36. Pikalova, E. Y. et al. CeO2 based materials doped with lanthanides for applications in intermediate temperature electrochemical devices. Int. J. Hydrogen Energy 36, 6175-6183 (2011).
37. Hisashige, T., Yamamura, Y. Y. & Tsuji, T. Thermal expansion and Debye temperature of rare earth doped ceria. J. Alloys Compd. 408-412, 1153-1156 (2006). (Pubitemid 43131369)
38. Hong, S. J. & Virkar, A. V. Lattice parameters and densities of rare-earth oxide doped ceria electrolytes. J. Am. Ceram. Soc. 78, 433-439 (1995).
39. Omar, S., Wachsman, E. D., Jones, J. L. & Nino, J. C. Crystal structure ionic conductivity relationships in doped ceria. J. Am. Ceram. Soc. 92, 2674-2681 (2009).
40. Zha, S., Xia, C. & Meng, G. Effect of Gd (Sm) doping on properties of ceria electrolyte for solid oxide fuel cells. J. Power Sources 115, 44-48 (2003). (Pubitemid 41325500)
41. Kröger, F. A. & Vink, H. J. Relations between the concentrations of imperfections in crystalline solids. Solid State Phys. 3, 307-435 (1956).
42. Kilner, J. A. & Waters, C. D. The effects of dopant cation oxygen vacancy complexes on the anion transport properties of non-stoichiometric fluorite oxides. Solid State Ionics 6, 253-259 (1982). (Pubitemid 12568557)
43. Steele, B. C. H. Appraisal of Ce1-yGdyO2-y/2 electrolytes for IT-SOFC operation at 500uC. Solid State Ionics 129, 95-110 (2000).
44. Minervini, L., Zacate, M. O. & Grimes, R. W. Defect cluster formation in M2O3 doped CeO2. Solid State Ionics 116, 339-349 (1999).
45. Allen, M. P. & Tildesley, D. J. Computer simulation of liquids (Oxford University Press, Oxford, 1989).
46. Frenkel, D. & Smit, B. Understanding molecular simulation: from algorithms to applications (Elsevier, 2002).
47. Rapaport, D. C. The art of molecular dynamics simulation (Cambridge University Press, 2004).
48. Born, M. & Mayer, J. E. Zur gittertheorie der ionenkristalle. Z. Phys. 75, 1-18 (1932).
49. Nelder, J. A. &Mead, R. A Simplex method for function minimization. Comput. J. 7, 308-313 (1965).
50. Hockney, R. W. & Eastwood, J. W. Computer simulation using particles (McGraw Hill, New York, 1981).
51. Plimpton, S. Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 117, 1-19 (1995).
52. Plimpton, S. LAMMPS molecular mechanics code. http://lammps.sandia.gov (accessed: 16th January 2014).
53. Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., Di Nola, A. & Haak, J. R. Molecular dynamics with coupling to an external bath. J. Chem. Phys. 81, 3684-3690 (1984).
54. Hoover, W. G. Canonical dynamics: Equilibrium phase-space distributions. Phys. Rev. B 31, 1695 (1985).
55. Nosé, S. A unified formulation of the constant temperature molecular dynamics methods. J. Chem. Phys. 81, 511 (1984).
56. Nosé, S. Amolecular dynamics method for simulations in the canonical ensemble. Mol. Phys. 52, 255-268 (1984).
57. Laidler, K. & King, C. Development of transition-state theory. J. Phys. Chem. 87, 2657-2664 (1983).