Hybrid Reverse Monte Carlo and electron phase contrast image simulations of amorphous silicon with and without paracrystals

References

• Anderson PW. Through the glass lightly. Science. 1995;267:1617–1617. doi:10.1126/science.267.5204.1617-b.
   PubMedGoogle Scholar
• Howie A. Application of electron optical techniques to the study of amorphous materials. Phil Mag. 2010;90:4647–4660. doi:10.1080/14786431003636105.
   Google Scholar
• Lichtenstein L, Heyde M, Freund H-J. Crystalline-vitreous interface in two dimensional silica. Phys Rev Lett. 2012;109:106101–106105. doi:10.1103/PhysRevLett.109.106101.
   PubMed Web of Science ®Google Scholar
• Huang PY, Kurasch S, Srivastava A, Skakalova V, Kotakoski J, Krasheninnikov AV, Hovden R, Mao Q, Meyer JC, Smet J, Muller DA, Kaiser U. Direct imaging of a two-dimensional silica glass on graphene. Nano Lett. 2012;12:1081–1086  doi:10.1021/nl204423x.
   PubMed Web of Science ®Google Scholar
• Huang PY, Kurasch SA, Alden JS, Shekhawat A, Alemi AA, McEuen PL, Sethna JP, Kaiser U, Muller DA. Imaging atomic rearrangements in two-dimensional silica glass: watching silica's dance. Science. 2013;342:224–227. doi:10.1126/science.1242248.
   PubMed Web of Science ®Google Scholar
• Zachariasen WH. The atomic arrangement in glass. J Am Chem Soc. 1932;54:3841–3851. doi:10.1021/ja01349a006.
   Google Scholar
• Kelly TF, Larson DJ. Atom probe tomography 2012. Annu Rev Mater Res. 2012;42:1–31. doi:10.1146/annurev-matsci-070511-155007.
   Web of Science ®Google Scholar
• Haley D, Petersen TC, Barton G, Ringer SP. Influence of field evaporation on radial distribution functions in Atom Probe Tomography. Phil Mag. 2009;89:925–943. doi:10.1080/14786430902821610.
   Google Scholar
• Gaskell PH, Saeed A, Chieux P, McKenzie DR. Neutron-scattering studies of the structure of highly tetrahedral amorphous diamondlike carbon. Phys Rev Lett. 1991;67:1286–1289. doi:10.1103/PhysRevLett.67.1286.
   PubMed Web of Science ®Google Scholar
• Kugler S, Pusztai L, Rosta L, Chieux P, Bellissent R. Structure of evaporated pure amorphous silicon: neutron-diffraction and reverse Monte Carlo investigations. Phys Rev B. 1993;48:7685–7688. doi:10.1103/PhysRevB.48.7685.
   PubMed Web of Science ®Google Scholar
• Burian A, Ratuszna A, Dore JC, Howells SW. Radial distribution function analysis of the structure of activated carbons. Carbon. 1998;36:1613–1621. doi:10.1016/S0008-6223(98)00131-6.
   Web of Science ®Google Scholar
• Laaziri K, Kycia S, Roorda S, Chicoine M, Robertson JL, Wang J, Moss SC. High-energy X-ray diffraction study of pure amorphous silicon. Phys Rev B. 1999;60:13520–13533. doi:10.1103/PhysRevB.60.13520.
   Web of Science ®Google Scholar
• Laaziri K, Kycia S, Roorda S, Chicoine M, Robertson JL, Wang J, Moss SC. High resolution radial distribution function of pure amorphous silicon. Phys Rev Lett. 1999;82:3460–3463. doi:10.1103/PhysRevLett.82.3460.
   Web of Science ®Google Scholar
• Cockayne DJH, McKenzie DR. Electron-diffraction analysis of polycrystalline and amorphous thin-films. Acta Crystallogr Sect A. 1988;44:870–878.
   PubMed Web of Science ®Google Scholar
• Cockayne DJH. The study of nanovolumes of amorphous materials using electron scattering. Ann Rev Mater Res. 2007;37:159–187. doi:10.1146/annurev.matsci.35.082803.103337.
   Web of Science ®Google Scholar
• Roorda S, Doorn S, Sinke WC, Scholte PMLO, van Loenen E. Calorimetric evidence for structural relaxation in amorphous silicon. Phys Rev Lett. 1989;62:1880–1883. doi:10.1103/PhysRevLett.62.1880.
   PubMed Web of Science ®Google Scholar
• Treacy MMJ, Gibson JM, Fan L, Paterson DJ, McNulty I. Fluctuation microscopy: a probe of medium range order. Rep Prog Phys. 2005;68:2899–2944. doi:10.1088/0034-4885/68/12/R06.
   Web of Science ®Google Scholar
• Cowley JM. Electron nanodiffraction methods for measuring medium-range order. Ultramicroscopy. 2002;90:197–206. doi:10.1016/S0304-3991(01)00130-9.
   Web of Science ®Google Scholar
• Scott GD, Knight KR, Bernal JD, Mason JS. Radial distribution of the random close packing of equal spheres. Nature. 1962;194:956–957. doi:10.1038/194956a0.
   Web of Science ®Google Scholar
• McGreevy RL, Pusztai L. Reverse Monte Carlo simulation: a new technique for the determination of disordered structures. Mol Simul. 1988;1:359–367. doi:10.1080/08927028808080958.
   Web of Science ®Google Scholar
• Keen DA, McGreevy RL. Structural modelling of glasses using reverse Monte Carlo simulation. Nature. 1990;344:423–425. doi:10.1038/344423a0.
   Web of Science ®Google Scholar
• Pusztai L, McGreevy RL. MCGR: An inverse method for deriving the pair correlation function from the structure factor. Physica B. 1997;234-236:357–358. doi:10.1016/S0921-4526(96)00986-6.
   Web of Science ®Google Scholar
• Soper AK. Empirical potential Monte Carlo simulation of fluid structure. Chem Phys. 1996;202:295–306. doi:10.1016/0301-0104(95)00357-6.
   Web of Science ®Google Scholar
• Soper AK. Computer simulation as a tool for the interpretation of total scattering data from glasses and liquids. Mol Simul. 2012;38:1171–1185. doi:10.1080/08927022.2012.732222.
   Web of Science ®Google Scholar
• Evrard G, Pusztai L. Reverse Monte Carlo modelling of the structure of disordered materials with RMC++: a new implementation of the algorithm in C++. J Phys Condens Matter. 2005;17:S1–S13. doi:10.1088/0953-8984/17/5/001.
   PubMed Web of Science ®Google Scholar
• Lyubartsev AP, Laaksonen A. Calculation of effective interaction potentials from radial distribution functions: a reverse Monte Carlo approach. Phys Rev E. 1995;52:3730–3737. doi:10.1103/PhysRevE.52.3730.
   PubMed Web of Science ®Google Scholar
• O'Malley B, Snook I, McCulloch DG. Reverse Monte Carlo analysis of the structure of glassy carbon using electron-microscopy data. Phys Rev B. 1998;57:14148–14157. doi:10.1103/PhysRevB.57.14148.
   Web of Science ®Google Scholar
• Kugler S, Várallyay Z. Possible unusual atomic arrangements in the structure of amorphous silicon. Philos Mag Lett. 2001;81:569–574. doi:10.1080/09500830110055355.
   Web of Science ®Google Scholar
• Opletal G, Petersen TC, O'Malley B, Snook I, McCulloch DG, Marks NA, Yarovsky I. Hybrid approach for generating realistic amorphous carbon structure using Metropolis and reverse Monte Carlo. Mol Simul. 2002;28:927–938. doi:10.1080/089270204000002584.
   Web of Science ®Google Scholar
• Petersen TC, Yarovsky I, Snook I, McCulloch DG, Opletal G. Structural analysis of carbonaceous solids using an adapted reverse Monte Carlo algorithm. Carbon. 2003;41:2403–2411. doi:10.1016/S0008-6223(03)00296-3.
   Web of Science ®Google Scholar
• Biswas P, Atta-Fynn R, Drabold DA. Reverse Monte Carlo modeling of amorphous silicon. Phys Rev B. 2004;69:195207–195205. doi:10.1103/PhysRevB.69.195207.
   Web of Science ®Google Scholar
• Borisenko KB, Haberl B, Liu ACY, Chen Y, Li G, Williams JS, Bradby JE, Cockayne DJ, Treacy MMJ. Medium-range order in amorphous silicon investigated by constrained structural relaxation of two-body and fourbody electron diffraction data. Acta Mater. 2012;60:359–375. doi:10.1016/j.actamat.2011.09.039.
   Web of Science ®Google Scholar
• Biswas P, Atta-Fynn R, Chakraborty S, Drabold DA. Real space information from fluctuation electron microscopy: applications to amorphous silicon. J Phys Condens Matter. 2007;19:455202–455210. doi:10.1088/0953-8984/19/45/455202.
   Web of Science ®Google Scholar
• Treacy MMJ, Borisenko KB. The local structure of amorphous silicon. Science. 2012;335:950–953. doi:10.1126/science.1214780.
   PubMed Web of Science ®Google Scholar
• Roorda S, Lewis LJ. Comment on ‘the local structure of amorphous silicon’. Science. 2012;338:1539–1539. doi:10.1126/science.1221738.
   PubMed Web of Science ®Google Scholar
• Treacy MMJ, Borisenko KB. Response to comment on ‘the local structure of amorphous silicon’. Science. 2012;338:1539–1539. doi:10.1126/science.1222571.
   PubMed Web of Science ®Google Scholar
• Opletal G, Petersen TC, Russo SP. HRMC_2.1: Hybrid Reverse Monte Carlo method with silicon, carbon, germanium and silicon carbide potentials. Comput Phys Commun. 2014;185:1854–1855. doi:10.1016/j.cpc.2014.02.025.
   Google Scholar
• Gorecki A, Liu ACY, Petersen TC. High-resolution radial distribution function of pure ion-implanted amorphous silicon measured using tilted-illumination selected-area electron diffraction. Microsc Microanal. 2014;20:50–54. doi:10.1017/S1431927613013779.
   PubMed Web of Science ®Google Scholar
• Vink RLC, Barkema GT, van der Weg WF, Mousseau N. Fitting the Stillinger-Weber potential to amorphous silicon. J Non-Cryst Solids. 2001;282:248–255. doi:10.1016/S0022-3093(01)00342-8.
   Web of Science ®Google Scholar
• McBride WE, McKenzie DR, McCulloch DG, Cockayne DJH, Petersen TC. Dark field microscopy for diffraction analysis of amorphous carbon solids. J Non-Cryst Solids. 2005;351:413–417. doi:10.1016/j.jnoncrysol.2004.12.002.
   Web of Science ®Google Scholar
• Dash RK, Voyles PM, Gibson JM, Treacy MMJ, Keblinski P. A quantitative measure of medium-range order in amorphous materials from transmission electron micrographs. J Phys Condens Matter. 2003;15:S2425–S2435. doi:10.1088/0953-8984/15/31/317.
   Web of Science ®Google Scholar
• Cowley JM, Moodie AF. The scattering of electrons by atoms and crystals. 1. A new theoretical approach. Acta Crystallogr. 1957;10:609–619.
   Web of Science ®Google Scholar
• Gómez-Rodríguez A, Beltrán-del-Río LM, Herrera-Becerra R. SimulaTEM: Multislice simulations for general objects. Ultramicroscopy. 2010;110:95–104.
   PubMed Web of Science ®Google Scholar
• Opletal G, Petersen TC, Snook I, Russo SP. HRMC_2.0: Hybrid Reverse Monte Carlo method with silicon, carbon and germanium potentials. Comput Phys Commun. 2013;184:1946–1957. doi:10.1016/j.cpc.2013.03.004.
   Web of Science ®Google Scholar
• Treacy JM, Gibson MMJ, Keblinski P. Paracrystallites found in evaporated amorphous tetrahedral semiconductors. J Non-Cryst Solids. 1998;231:99–110. doi:10.1016/S0022-3093(98)00371-8.
   Web of Science ®Google Scholar
• Mitchell DRG, Schaffer B. Scripting-customised microscopy tools for Digital Micrograph™. Ultramicroscopy. 2005;103:319–332. doi:10.1016/j.ultramic.2005.02.003.
   PubMed Web of Science ®Google Scholar