The study of defects introduction in polymorphic modifications of niobium silicide Nb5Si3 by the methods of atomistic computer simulation

Kuzmina N.A., Marchenko E.I., Eremin N.N., Yakushev D.A.
UDC
669.017
DOI
10.18577/2307-6046-2018-0-1-2-2
Article PDF (Russian) (696.36 KB)
How to cite
Kuzmina N.A., Marchenko E.I., Eremin N.N., Yakushev D.A. The study of defects introduction in polymorphic modifications of niobium silicide Nb5Si3 by the methods of atomistic computer simulation // Proceedings of VIAM. 2018. No. 1. DOI: 10.18577/2307-6046-2018-0-1-2-2. URL: https://test.viam.ru/en/journal/2018/1/2
Keywords
niobium-silicon natural composite materials, superalloys, computer modeling, solubility limit, super cell.
Abstract

Methods atomistic computer simulations we study the geometry of the environment of impurity atoms of carbon in the crystal structures of α-, β- and γ-Nb5Si3 modifications. The calculated energy structure of the silicides with different concentrations of the element implementation of carbon for α-, β- and γ-Nb5Si3 modifications. Calculated the effect of different concentrations of impurities on the parameters of the structure. On the basis of calculated values of energy and structure parameters estimation of the solubility limit of carbon in these silicides.

Reference list
  1. Kablov E.N. Akademik RAN Evgenij Nikolaevich Kablov o nastoyashhem i budushhem VIAM i otechestvennogo materialovedeniya [The academician of the Russian Academy of Sciences Evgeny Nikolaevich Kablov about the real and future VIAM and domestic materials science] // Rossijskaya akademiya nauk: ofic. sajt. URL: http://www.ras.ru/news/shownews.aspx?id=824e2453-383e-4d9e-b78d-87c9f7bf16ee (accessed: December 05, 2017).
  2. Kablov E.N. Innovacionnye razrabotki FGUP «VIAM» GNC RF po realizacii «Strategicheskih napravlenij razvitiya materialov i tehnologij ih pererabotki na period do 2030 goda» [Innovative developments of FSUE «VIAM» SSC of RF on realization of «Strategic directions of the development of materials and technologies of their processing for the period until 2030»] // Aviacionnye materialy i tehnologii. 2015. №1 (34). S. 3–33. DOI: 10.18577/2071-9140-2015-0-1-3-33.
  3. Svetlov I.L. Vysokotemperaturnye Nb–Si kompozity [High-temperature Nb–Si composites] // Materialovedenie. 2010. №9–10. S. 18–38.
  4. Svetlov I.L., Kuz'mina N.A., Nejman A.V. i dr. Vliyanie skorosti kristallizacii na mikrostrukturu, fazovyj sostav i prochnost in-situ kompozita Nb/Nb5Si3 [Influence of speed of crystallization on microstructure, phase structure and durability of in-situ of composite of Nb/Nb5Si3] // Izvestiya Rossijskoj akademii nauk. Ser.: Fizicheskaya. 2015. T. 79. №9. S. 1294–1299.
  5. Kablov E.N., Svetlov I.L., Efimochkin I.Yu. Vysokotemperaturnye Nb–Si-kompozity [High-temperature Nb–Si-composites] // Vestnik MGTU im. N.E. Baumana. Ser.: Mashinostroenie. 2011. №SP2. S. 164–173.
  6. Timofeyeva O.B., Kolodochkina V.G., Shvanova N.F., Neiman A.V. Issledovanie mikrostruktury vysokotemperaturnogo estestvenno kompozicionnogo materiala na osnove niobiya, uprochnennogo intermetallidami silicida niobiya [The microstructure analysis of niobium-based high-temperature natural composite material reinforced with niobium silicide intermetallics] // Aviacionnye materialy i tehnologii. 2015. №1 (34). S. 60–64. DOI: 10.18577/2071-9140-2015-0-1-60-64.
  7. Shchetanov B.V., Efimochkin I.Yu., Paegle S.V., Karachevcev F.N. Issledovanie vysokotemperaturnoj prochnosti in-situ-kompozitov na osnove Nb, armirovannyh monokristallicheskimi voloknami α-Al2O3 [Research of high-temperature durability of in-situ-composites on the basis of Nb reinforced by single-crystal fibers α-Al2O3] // Aviacionnye materialy i tehnologii. 2016. №3. S. 53–59. DOI: 10.18577/2071-9140-2016-0-3-53-59.
  8. Loshhinin Yu.V., Dmitrieva V.V., Pahomkin S.I., Razmahov M.G. Teplofizicheskie svojstva kompaktirovannyh kompozitov sistemy Nb–Si v diapazone temperatur ot 20 do 1400°C [Thermophysical properties of Nb–Si system compact composites with the temperature range from 20 to 1400°C] // Aviacionnye materialy i tehnologii. 2017. №2. S. 41–49. DOI: 10.18577/2071-9140-2017-0-2-41-49.
  9. Semenenko V.E., Pilipenko N.N. Morfologiya karbidnykh faz v evtekticheskikh splavakh, poluchennykh napravlennoj kristallizatsiej [Morphology of carbide phases in the eutectic alloys received by directed crystallization] // Voprosy atomnoj nauki i tehniki. Ser.: Vakuum, chistye materialy, sverhprovodniki. 2007. №4. S. 143–148.
  10. Savickij E.M., Efimov Yu.V., Bodak O.I. i dr. Sistema niobij–kremnij–uglerod [System niobium–silicon–carbon] // Neorganicheskie materialy. 1981. T. 17. №12. S. 2207–2210.
  11. Bewlay B.P., Briant C.L., Sylven E.T., Jackson M.R. The effects of substitutional additions on creep behavior of tetragonal and hexagonal Nb–Silicides // Materials Research Society Symposium Proceedings. 2003. Vol. 753. P. 321–326.
  12. Subramanian P.R. et al. Compressive creep behavior of Nb5Si3 // Scripta Metallurgica et Materialia, 1995. Vol. 32. No. 8. P. 1227–1232.
  13. Bewlay B.P., Briant C.L., Sylven E.T., Jackson M.R. The Effects of Substitutional Additions on Creep Behavior of Tetragonal and Hexagonal Nb–Silicides // MRS Proceedings. 2002. P. 753. DOI: 10.1557/PROC-753-BB5.24.
  14. Kim W., Tanaka H., Hanada S. Effect of W Alloying and NbC Dispersion on Hight Temperature Strength at 1773 K and Room Temperature Fracture Toughness in Nb5Si3/Nb In-situ Composites // Materials Transactions. 2002. Vol. 43. No. 6. P. 1415–1418.
  15. Song Zhang, Xiping Guo. Alloying effects on the microstructure and properties of Nb–Si based ultrahigh temperature alloys // Intermetallics. 2016. Vol. 70. P. 33–44.
  16. Kablov E.N., Kuzmina N.A., Eremin N.N., Svetlov I.L., Nejman A.V. Atomnye modeli struktury silicidov niobiya v in-situ kompozitah Nb–Si [Nuclear models of structure of silicides of niobium in in-situ Nb–Si composites] // Zhurnal strukturnoj himii. 2017. №3. C. 564–570.
  17. Urusov V.S., Eremin N.N. Atomisticheskoe kompyuternoe modelirovanie struktury i svojstv neorganicheskih kristallov i mineralov, ih defektov i tverdyh rastvorov [Atomistic computer modeling of structure and properties of inorganic crystals and minerals, their defects and solid solutions]. M.: GEOS, 2012. 428 s.
  18. Muromcev N.A., Marchenko E.I., Eremin N.N., Kuzmina N.A. Teoreticheskij kristallohimicheskij analiz pustot v kristallicheskih strukturah polimorfnyh modifikacij Nb5Si3 [Theoretical crystal chemical analysis of emptiness in crystal structures of polymorphic updatings of Nb5Si3] // Sb. 8-j Vseros. konf. «Mineraly: stroenie, svojstva, metody issledovaniya». Ekaterinburg, 2016. S. 100–101.
  19. Gale G.D., Gle J.D. GULP: A computer program for the symmetry adapted simulation // Journal of the Chemical Society. Faraday Transactions 1997. Vol. 93 (4). P. 629–637.
  20. Yakushev D.A., Kuz'mina N.A., Eremin N.N., Marchenko E.I. Osobennosti kristallicheskih struktur silicidov niobiya, soderzhashhih primesi ugleroda i bora po dannym superkompyuternyh raschetov [Features of crystal structures of silicides of the niobium containing impurity of carbon and boron according to supercomputer calculations] // Sb. Tez. Vsesoyuz. ezhegod. seminara po eksperimentalnoj mineralogii, petrologii i geohimii. M.: GEOHI RAN, 2017. S. 145.
  21. Aronsson B. The crystal structure of Mo5Si3 and W5Si3 // Acta Chemica Scandinavica. 1955. No. 9. P. 1107–1110.
  22. Kocherzhinsky Yu.A., Yupko L.M., Shishkin E.A. The Nb–Si phase diagram // Russian Metallurgy. 1980. Vol. 11. P. 206–211.
  23. Schachner H., Cerwenka E., Nowotny H. Neue Silizide vom M5Si3-Typ mit D 88-Struktur // Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften. 1954. Vol. 85. P. 245–245.