New insights into complex materials using reverse Monte Carlo modeling

Annual Review of Materials Research

Volumn 44, Issue , 2014, Pages 429-449

  Playford, Helen Y ^a   Owen, Lewis R ^b   Levin, Igor ^c   Tucker, Matt G ^a,d  

^a RUTHERFORD APPLETON LABORATORY   (United Kingdom)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^c NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

^d DIAMOND LIGHT SOURCE LTD   (United Kingdom)

Author keywords

Local structure; Materials; Pair distribution function; Total scattering

Indexed keywords

CRYSTALLINE MATERIALS; FUNCTIONAL MATERIALS; MATERIALS; SCATTERING;

EXPERIMENTAL TECHNIQUES; FUNCTIONAL PROPERTIES; LOCAL STRUCTURE; NEGATIVE THERMAL EXPANSION; PAIR DISTRIBUTION FUNCTIONS; REVERSE MONTE CARLO MODELING; THERMOELECTRIC PROPERTIES; TOTAL SCATTERING;

MONTE CARLO METHODS;

EID: 84903955126     PISSN: 15317331     EISSN: None     Source Type: Book Series    
DOI: 10.1146/annurev-matsci-071312-121712     Document Type: Article

References (72)

1. Petkov V, Jeong I-K, Chung JS, Thorpe MF, Kycia S, Billinge SJL. 1999. High real-space resolution measurement of the local structure of Ga1-xInxAs using X-ray diffraction. Phys. Rev. Lett. 83:4089-92
2. Tucker MG, Keen DA, Dove MT. 2001. A detailed structural characterization of quartz on heating through the α- phase transition. Mineral. Mag. 65:489-507
3. Hull S, Norberg ST, Tucker MG, Eriksson SG, Mohn CE, Stolen S. 2009. Neutron total scattering study of the ∞ and phases of Bi2O3. Dalton Trans. 2009:8737-45
4. Welberry TR. 2004. Diffuse X-Ray Scattering and Models of Disorder. Oxford, UK: Oxford Univ. Press
5. Proffen T, Welberry TR. 1998. Analysis of diffuse scattering of single crystals usingMonte Carlomethods. Phase Transit. 67:373-97
6. Welberry TR, Goossens DJ. 2008. The interpretation and analysis of diffuse scattering usingMonte Carlo simulation methods. Acta Crystallogr. A 64:23-32
7. Soper AK, Barney ER. 2011. Extracting the pair distribution function from white-beam X-ray total scattering data. J. Appl. Crystallogr. 44:714-26
8. Keen D. 2001. A comparison of various commonly used correlation functions for describing total scattering. J. Appl. Crystallogr. 34:172-77
9. Cervellino A, Giannini C, Guagliardi A. 2010. DEBUSSY: a Debye user system for nanocrystalline materials. J. Appl. Crystallogr. 43:1543-47
10. Farrow CL, Juhas P, Liu JW, Bryndin D, Bozin ES, et al. 2007. PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals. J. Phys. Condens. Matter 19:335219
11. McGreevy RL, Pusztai L. 1988. Reverse Monte Carlo simulation: a new technique for the determination of disordered structures. Mol. Simul. 1:359-67
12. Tucker MG, Keen DA, Dove MT, Goodwin AL, Hui Q. 2007. RMCProfile: reverse Monte Carlo for polycrystalline materials. J. Phys. Condens. Matter 19:335218
13. Hibble SJ, Wood GB, Bilbe EJ, Pohl AH, Tucker MG, et al. 2010. Structures and negative thermal expansion properties of the one-dimensional cyanides, CuCN, AgCN and AuCN. Z. Kristallogr. 225:457-62
14. Hui Q, Tucker MG, Dove MT, Wells SA, Keen D.A. 2005. Total scattering and reverse Monte Carlo study of the 105 K displacive phase transition in strontium titanate. J. Phys. Condens. Matter 17:S111-24
15. Wells SA, Dove MT, Tucker MG. 2002. Finding best-fit polyhedral rotations with geometric algebra. J. Phys. Condens. Matter 14:4567-84
16. Wells SA, Dove MT, Tucker MG. 2004. Reverse Monte Carlo with geometric analysis-RMC+GA. J. Appl. Crystallogr. 37:536-44
17. Goodwin AL, Redfern SAT, Dove MT, Keen DA, Tucker MG. 2007. Ferroelectric nanoscale domains and the 905 K phase transition in SrSnO3: a neutron total-scattering study. Phys. Rev. B 76:174114
18. Hui Q, Dove MT, Tucker MG, Redfern SAT, Keen D.A. 2007. Neutron total scattering and reverse Monte Carlo study of cation ordering in CaxSr1-xTiO3. J. Phys. Condens. Matter 19:335214
19. Krayzman V, Levin I. 2008. Determination of B-cation chemical short-range order in perovskites from the total pair-distribution function. J. Appl. Crystallogr. 41:386-92
20. Jeong I-K, Park CY, Ahn JS, Park S, Kim DJ. 2010. Ferroelectric-relaxor crossover in Ba(Ti1-xZrx)O3 studied using neutron total scattering measurements and reverse Monte Carlo modeling. Phys. Rev. B 81:214119
21. Jeong I-K. 2011. Temperature evolution of the local structure in relaxor ferroelectric Ba(Ti0.7Zr0.3)O3 studied using neutron total scattering analysis. Solid State Commun. 151:1486-89
22. Jeong I-K, Ahn JS. 2012. The atomic structure of lead-free Ba(Zr0.2Ti0.8)O3-(Ba0.7Ca0.3)TiO3 by using neutron total scattering analysis. Appl. Phys. Lett. 101:242901
23. Jones GO, Thomas PA. 2002. Investigation of the structure and phase transitions in the novel A-site substituted distorted perovskite compound Na0.5Bi0.5TiO3. Acta Crystallogr. B 58:168-78
24. Aksel E, Forrester JS, Jones JL, Thomas PA, Page K, Suchomel MR. 2011. Monoclinic crystal structure of polycrystalline Na0.5Bi0.5TiO3. Appl. Phys. Lett. 98:152901
25. Jeong I-K, Park CY, Kim DJ, Kim S, Moon BK, et al. 2011. Neutron total scattering studies on A-site disorder in lead-free ferroelectric Bi0.5(Na1-xKx)0.5TiO3. Z. Kristallogr. 226:150-54
26. Keeble DS, Barney ER, Keen DA, Tucker MG, Kreisel J, Thomas PA. 2013. Bifurcated polarization rotation in bismuth-based piezoelectrics. Adv. Funct. Mater. 23:185-90
27. Aksel E, Forrester JS, Nino JC, Page K, Shoemaker DP, Jones JL. 2013. Local atomic structure deviation from average structure of Na0.5Bi0.5TiO3: combined X-ray and neutron total scattering study. Phys. Rev. B 87:104113
28. Egami T. 2007. Local structure of ferroelectric materials. Annu. Rev. Mater. Res. 37:297-315
29. Shoemaker DP, Li J, Seshadri R. 2009. Unraveling atomic positions in an oxide spinelwith two Jahn-Teller ions: local structure investigation of CuMn2O4. J. Am. Chem. Soc. 131:11450-57
30. Shoemaker DP, Seshadri R. 2010. Total-scattering descriptions of local and cooperative distortions in the oxide spinel Mg1-xCuxCr2O4 with dilute Jahn-Teller ions. Phys. Rev. B 82:214107
31. Seshadri R. 2006. Lone pairs in insulating pyrochlores: ice rules and high-k behavior. Solid State Sci. 8:259-66
32. Hector AL, Wiggin SB. 2004. Synthesis and structural study of stoichiometric Bi2Ti2O7 pyrochlore. J. Solid State Chem. 177:139-45
33. Shoemaker DP, Seshadri R, Hector AL, Llobet A, Proffen T, Fennie CJ. 2010. Atomic displacements in the charge ice pyrochlore Bi2Ti2O6O- studied by neutron total scattering. Phys. Rev. B 81:144113
34. Shoemaker DP, Seshadri R, TachibanaM, Hector AL. 2011. Incoherent Bi off-centering in Bi2Ti2O6O- and Bi2Ru2O6O-: insulator versus metal. Phys. Rev. B 84:064117
35. Norberg ST, Ahmed I, Hull S, Marrocchelli D, Madden PA. 2009. Local structure and ionic conductivity in the Zr2Y2O7-Y3NbO7 system. J. Phys. Condens. Matter 21:215401
36. Mohn CE, Stolen S, Norberg ST, Hull S. 2009. Oxide-ion disorder within the high temperature ∞phase of Bi2O3. Phys. Rev. Lett. 102:155502
37. Norberg ST, Eriksson SG, Hull S. 2011. Comparison of short-range ion-ion correlations in the α, and ∞ phases of Bi2O3. Solid State Ionics 192:409-12
38. Abrahams I, Liu X, Hull S, Norberg ST, Krok F, et al. 2010. A combined total scattering and simulation approach to analyzing defect structure in Bi3YO6. Chem. Mater. 22:4435-45
39. Liu X, Abrahams I, Hull S, Norberg ST, Holdynski M, Krok F. 2011. A neutron total scattering study of defect structure in Bi3Nb0.5Y0.5O6.5. Solid State Ionics 192:176-80
40. Leszczynska M, Liu X, WrobelW, Malys M, Krynski M, et al. 2013. Thermal variation of structure and electrical conductivity in Bi4YbO7.5. Chem. Mater. 25:326-36
41. Leszczynska M, Liu X, WrobelW, MalysM, Norberg ST, et al. 2013. Total scattering analysis of cation coordination and vacancy pair distribution in Yb substituted ∞-Bi2O3. J. Phys. Condens. Matter 25:454207
42. Norberg ST, Hull S, Eriksson SG, Ahmed I, Kinyanjui F, Biendicho JJ. 2012. Pyrochlore to fluorite transition: the Y2(Ti1-xZrx)2O7 (0.0 ≤ x ≤ 1.0) system. Chem. Mater. 24:4294-300
43. Payne JL, Tucker MG, Evans IRR. 2013. From fluorite to pyrochlore: characterisation of local and average structure of neodymium zirconate, Nd2Zr2O7. J. Solid State Chem. 205:29-34
44. Tucker MG, SquiresMP, Dove MT, Keen D.A. 2001. Dynamic structural disorder in cristobalite: neutron total scattering measurement and reverse Monte Carlo modelling. J. Phys. Condens. Matter 13:403-23
45. Dove MT, Tucker MG, Wells SA, Keen D.A. 2002. Reverse Monte Carlo methods. EMU Notes Mineral. 4:59-82
46. Haines J, Cambon O. 2002. Structural disorder and loss of piezoelectric properties in α-quartz at high temperature. Appl. Phys. Lett. 81:2968-70
47. Cambon O, Haines J, Cambon M, Keen DA, Tucker MG, et al. 2009. Effect of Ga content on the instantaneous structure of Al1-xGaxPO4 solid solutions at high temperature. Chem. Mater. 21:237-46
48. Cambon O, Bhalerao GM, Bourgogne D, Haines J, Hermet P, et al. 2011. Vibrational origin of the thermal stability in the high-performance piezoelectric material GaAsO4. J. Am. Chem. Soc. 133:8048-56
49. Tucker MG, Goodwin AL, Dove MT, Keen DA, Wells SA, Evans JSO. 2005. Negative thermal expansion in ZrW2O8: mechanisms, rigid unit modes, and neutron total scattering. Phys. Rev. Lett. 95:255501
50. Keen D, Goodwin A, Tucker M, Dove M, Evans J, et al. 2007. Structural description of pressure-induced amorphization in ZrW2O8. Phys. Rev. Lett. 98:225501
51. Keen DA, Goodwin AL, Tucker MG, Hriljac JA, Bennett TD, et al. 2011. Diffraction study of pressureamorphized ZrW2O8 using in situ and recovered samples. Phys. Rev. B 83:064109
52. Conterio MJ, Goodwin AL, Tucker MG, Keen DA, Dove MT, et al. 2008. Local structure in Ag3[Co(CN)6]: colossal thermal expansion, rigid unit modes and argentophilic interactions. J. Phys. Condens. Matter 20:255225
53. Keen DA, Dove MT, Evans JSO, Goodwin AL, Peters L, Tucker MG. 2010. The hydrogen-bonding transition and isotope-dependent negative thermal expansion in H3Co(CN)6. J. Phys. Condens. Matter 22:404202
54. Bennett TD, Goodwin AL, DoveMT, Keen DA, Tucker MG, et al. 2010. Structure and properties of an amorphous metal-organic framework. Phys. Rev. Lett. 104:115503
55. Beake EOR, DoveMT, Phillips AE, Keen DA, Tucker MG, et al. 2013. Flexibility of zeolitic imidazolate framework structures studied by neutron total scattering and the reverse Monte Carlo method. J. Phys. Condens. Matter 25:395403
56. Cao S, Bennett TD, Keen DA, Goodwin AL, Cheetham AK. 2012. Amorphization of the prototypical zeolitic imidazolate framework ZIF-8 by ball-milling. Chem. Commun. 48:7805-7
57. Collings IE, Tucker MG, Keen DA, Goodwin AL. 2012. Static disorder and local structure in zinc(II) isonicotinate, a quartzlike metal-organic framework. Z. Kristallogr. 227:313-20
58. Goodwin AL, Michel FM, Phillips BL, Keen DA, Dove MT, Reeder RJ. 2010. Nanoporous structure and medium-range order in synthetic amorphous calcium carbonate. Chem. Mater. 22:3197-205
59. Krayzman V, Levin I, Tucker MG. 2008. Simultaneous reverse Monte Carlo refinements of local structures in perovskite solid solutions using EXAFS and the total scattering pair-distribution function. J. Appl. Crystallogr. 41:705-14
60. Krayzman V, Levin I, Woicik JC, Proffen T, Vanderah TA, Tucker MG. 2009. A combined fit of total scattering and extendedX-ray absorption fine structure data for local-structure determination in crystalline materials. J. Appl. Crystallogr. 42:867-77
61. Krayzman V, Levin I. 2010. Reverse Monte Carlo refinements of local displacive order in perovskites: AgNbO3 case study. J. Phys. Condens. Matter 22:404201
62. Levin I, Krayzman V, Woicik JC. 2013. Local-structure origins of the sustained Curie temperature in (Ba, Ca)TiO3 ferroelectrics. Appl. Phys. Lett. 102:162906
63. Levin I, Krayzman V, Woicik JC. 2014. Local structure in (Ba, Sr)TiO3: reverse Monte Carlo refinements from multiple measurement techniques. Phys. Rev. B 89:024106
64. Goodwin AL, Withers RL, Nguyen H-B. 2007. Real-space refinement of single-crystal electron diffuse scattering and its application to Bi2Ru2O7-∞. J. Phys. Condens. Matter 19:335216
65. Krayzman V, Levin I. 2012. Reverse Monte Carlo refinements of nanoscale atomic correlations using powder and single-crystal diffraction data. J. Appl. Crystallogr. 45:106-12
66. Butler BD, Welberry TR. 1992. Calculation of diffuse scattering from simulated disordered crystals: a comparison with optical transforms. J. Appl. Crystallogr. 25:391-99
67. Billinge SJL, Levin I. 2007. The problem with determining atomic structure at the nanoscale. Science 316:561-65
68. Levin I, Vanderah T. 2008. Workshop on measurement needs for local-structure determination in inorganic materials. J. Res. Natl. Inst. Stand. Technol. 113:321-33
69. Billinge SJL. 2010. The nanostructure problem. Physics 3:25
70. Cliffe MJ, Dove MT, Drabold DA, Goodwin AL. 2010. Structure determination of disordered materials from diffraction data. Phys. Rev. Lett. 104:125501
71. Cliffe MJ, Goodwin AL. 2013. Nanostructure determination from the pair distribution function: a parametric study of the INVERT approach. J. Phys. Condens. Matter 25:454218
72. Norberg ST, TuckerMG, Hull S. 2009. Bond valence sum: a new soft chemical constraint for RMCProfile. J. Appl. Crystallogr. 42:179-84