Physics of the Solid State
X-ray Study and Computer Simulation of the Structure of Amorphous-Crystalline Titanite
Sidorova O. V.1, Aleshina L. A.1, Fofanov A. D.2
1Department of Solid State Physics, Petrozavodsk State University, Petrozavodsk, Republic of Karelia, Russian Federation
2Karelian Research Centre at Russian Academy of Sciences, Petrozavodsk, Republic of Karelia, Russian Federation
2Karelian Research Centre at Russian Academy of Sciences, Petrozavodsk, Republic of Karelia, Russian Federation
Email: solvak@petrsu.ru
The structure of amorphous-crystalline titanite obtained by mechanical activation was studied by X-ray diffraction and simulation methods. The short-range order characteristics were calculated using Finbak-Warren's method. It was found that the coordination numbers of metal atoms decreased as the result of titanite grinding. The atomic configurations of short-range order of ground titanite were constructed by translation of titanite unit cell. The theoretical X-ray patterns were calculated using Debye's method and were compared with the experimental curves. The structure of ground titanite in the mill with centrifugal factor 40 g was described satisfactorily by the model of mechanical mixture of clusters containing 2016 atoms, disordered during the molecular dynamics with clusters containing 12096 atoms. The increase of grinding intensity led to the sharp decrease of sizes of small cluster. Keywords: amorphous-crystalline titanite, X-ray diffraction, computer simulation, mechanical activation, Debye's method.
- L.G. Gerasimova, M.V. Maslova, E.S. Shchukina. Russ. J. Appl. Chem. 83, 12, 2081 (2010). DOI: 10.1134/S1070427210120037
- J. Maletaskic, B. Matovic, N. Stankovic, M. Prekajski-Djordjevic, J. Lukovi'c, K. Yoshida, T. Yano. Energy Procedia 131, 407 (2017). DOI: 10.1016/j.egypro.2017.09.457
- E.W. Awin, B. Matovic, J. Maletav skic, V. Urbanovich, R. Kumar. Process. Appl. Ceram. 10, 4, 295 (2016). DOI: 10.2298/PAC1604295A
- A.M. Kalinkin, E.V. Kalinkina, T.N. Vasil'eva. Colloid J. 66, 2, 160 (2004). DOI: 10.1023/B:COLL.0000023116.75353.f0
- A. Amirjani, M. Hafezi, A. Zamanian, M. Yasaee, N. Azuan Abu Osman. J. Adv. Mater. Process. 4, 2, 56 (2016)
- L.G. Gerasimova, V.V. Tyukavkina. Fundamental Res. 2, 10, 2083 (2015). (in Russian)
- T. Stoyanova-Lyubenova, F. Matteucci, A. Costa, M. Dondi, J. Carda. Powder Technol. 193, 1, 1 (2009). DOI: 10.1016/j.powtec.2009.01.020
- S. Cheng, D. Wei, Y. Zhou. Appl. Surf. Sci. 257, 8, 3404 (2011). DOI: 10.1016/j.apsusc.2010.11.034
- L. Nasdala, T. Stoyanova-Lyubenova, M. Gaft, M. Wildner, W. Diegor, C. Petautschnig, D. Talla, C. Lenz. Chem. Erde 74, 3, 419 (2014). DOI: /10.1016/j.chemer.2014.04.004
- T. Beirau. Z. Kristallographie --- Crystalline Mater. /229, 8, 543 (2014). DOI: 10.1515/zkri-2014-1745
- T. Beirau, U. Bismayer, B. Mihailova, C. Paulmann, L. Groat. Phase Transitions 83, 9, 694 (2010). DOI: /10.1080/01411594.2010.502875
- T. Beirau. PhD Thesis, Fachbereich Geowissenschaften der Universitat Hamburg, Hamburg (2012). 102 p
- S.J.L. Billinge. Phil. Trans. R. Soc. A 377, 2147, 20180413 (2019). DOI: 10.1098/rsta.2018.0413
- O.V. Sidorova, L.A. Aleshina, D.S. Krupyanskiy. Int. J. Mineral Proc. 169, 119 (2017). DOI: 10.1016/j.minpro.2017.11.001
- E.G. Avvakumov. Mekhanicheskie metody aktivatsii khimicheskikh protsessov (Mechanical Activation of Chemical Processes), Nauka, Novosibirsk (1989). 306 p. (in Russian)
- V.B. Zlokazov, V.V. Chernyshev. J. Appl. Crystallogr. 25, Part 3, 447 (1992). DOI: 10.4028/www.scientific.net/MSF.79-82.283
- O. Borgen, C. Finbak. Acta Chem. Scand. 8, 829 (1954). DOI: 10.3891/acta.chem.scand.08-0829
- B.E. Warren. X-ray diffraction. Addison-Wesley, Reading, MA (1969). 381 p
- R.L. Mozzi, B.E. Warren. J. Appl. Cryst. 2, 4, 164 (1969). DOI: 10. 1107/S0021889869006868
- R.L. Mozzi, B.E. Warren. J. Appl. Cryst. 3, 4, 251 (1970). DOI: 10.1107/S0021889870006143
- B.E. Warren. Chem. Rev. 26, 2, 237 (1940). DOI: 10.1021/cr60084a007
- L.A. Aleshina, V.P. Malinenko, A.D. Phouphanov, N.M. Jakovleva. J. Non-Cryst. Solids 87, 3, 350 (1986). DOI: 10.1016/S0022-3093(86)80008-4
- L.A. Aleshina, A.D. Fofanov. X-ray Structural Analysis of Amorphous Materials. PetrSU, Petrozavodsk (1987). 85 p
- N.S. Skorikova, D.V. Loginov, O.V. Sidorova, A.D. Fofanov, E.F. Kudina. Glass Phys. Chem. 44, 6, 575 (2018). DOI: 10.1134/S1087659618060202
- G.E. Forsythe, M.A. Malcolm, C.B. Moler. Computer Methods for Mathematical Computations. Englewood Cliffs: Prentice Hall (1977). 259 p
- C.L. Lawson, R.J. Hanson. Solving Least Squares Problems. Philadelphia: SIAM (1995). 337 p
- D.V. Lobov, A.D. Fofanov, R.N. Osaulenko, A.M. Kalinkin. Electron. J. "Investigated in Russia" 085, 889 (2005). Access mode: http://zhurnal.ape.relarn.ru/articles/2005/085.pdf
- A.D. Fofanov. The structure and short-range order in the oxygen- and carbon-containing systems with special properties. PhD Thesis, Moscow State University (1998). 343 p
- P. Scardi, L. Gelisio. Sci. Rep. 6, 22221 (2016). DOI: 10.1038/srep22221
- M. Rudolph, M. Motylenko, D. Rafaja. IUCrJ 6, Part 1, 116 (2019). DOI: 10.1107/S2052252518015786
- V.P. Pakharukova, D.A. Yatsenko, E.Y. Gerasimov, A.S. Shalygina, O.N. Martyanova, S.V. Tsybulya. J. Solid State Chem. 246, 284 (2017). DOI: 10.1016/j.jssc.2016.11.032
- M.E. Prokhorskii, A.D. Fofanov, L.A. Aleshina, E.A. Nikitina. Crystallogr. Rep. 49, 4, 631 (2004). DOI: 10.1134/1.1780628
- V.S. Urusov, N.N. Eremin. Computer modeling of structures and properties of crystals --- advancements and opportunities. Problemy Kristallografii 5, 228, GEOS, Moscow (1999). (in Russian)
- T.S. Bush, J.D. Gale, C.R.A. Catlow, P.D. Battle. J. Mater. Chem. 4, 6, 831 (1994). DOI: 10.1039/jm9940401765
- N.N. Eremin, V.S. Urusov, V.S. Rusakov, O.V. Yakubovich. Crystallogr. Rep. 47, 5, 759 (2002). DOI: 10.1134/1.1509390
- G.K. Williamson, W.H. Hall. Acta Metallurgica 1, 1, 22 (1953). DOI: 10.1016/0001-6160(53)90006-6
- V.I. Iveronova, G.P. Revkevich. The theory of X-ray scattering. Moscow State University Press, Moscow (1978). 246 p
- D. Balzar. Res. Natl. Inst. Stand. Technol. 98, 3, 321 (1993). DOI: 10.6028/jres.098.026
- W. Ruland. Acta Crystallogr. 14, 11, 1180 (1961). DOI: 10.1107/S0365110X61003429
- M. Kunz, T. Arlt, J. Stolz. Am. Mineral. 85, 10, 1465 (2000). DOI: 10.2138/am-2000-1016
- M. Kunz, D. Xirouchakis, D.H. Lindsley, D. Haeusermann. Am. Mineral. 81, 11-12, 1527 (1996). DOI: 10.2138/am-1996-11-1225
- J.A. Speer, G.V. Gibbs. Am. Mineral. 61, 3-4, 238 (1976)
- M. Taylor, G.E. Brown. Am. Mineral. 61, 5-6, 435 (1976)
- O.V. Sidorova, L.A. Aleshina, A.M. Kalinin, E.V. Kalinkina. Petrozavodsk State University Proceed., Ser. "Natural. Engg Sci." 4, 125, 112 (2012)
- B.D. Cullity. Elements of X-ray diffractions. Addison-Wesley, Reading, MA (1956). 555 p.
Подсчитывается количество просмотров абстрактов ("html" на диаграммах) и полных версий статей ("pdf"). Просмотры с одинаковых IP-адресов засчитываются, если происходят с интервалом не менее 2-х часов.
Дата начала обработки статистических данных - 27 января 2016 г.
