Issues »  Volume 39, Issue 11

Modelling of Structure of a Liquid Al–0.2% Ti Alloy

D. S. Kanibolotsky, O. A. Shcheretskyi, M. V. Afanasiev, A. M. Verkhovliuk

Physical-and-Technological Institute of Metals and Alloys NAS of Ukraine, 34/1 Academician Vernadsky Blvd., UA-03680 Kyiv-142, Ukraine

Received: 04.10.2017. Download: PDF

Molecular dynamics simulation of the overheated solid and liquid Al–0.2 wt.% Ti alloys is carried out within the time interval of 2$\cdot$10$^{-9}$ s for temperatures from 950 to 1673 K. Density, enthalpy, potential and total energies of the system, radial distribution function, volume and number of faces of the Voronoi polyhedra, coordination numbers, and self-diffusion coefficients of the components are calculated. Our data are compared with literature ones. As shown, the atomic clusters with central Ti atom are formed in the melt. These clusters become less stable with temperature rising.

Key words: modelling, molecular dynamics, Al–Ti melt, structure of liquid.

URL: http://mfint.imp.kiev.ua/en/abstract/v39/i11/1481.html

DOI: https://doi.org/10.15407/mfint.39.11.1481

PACS: 02.70.Ns, 47.11.Mn, 61.20.Ja, 61.25.Mv, 65.20.Jk, 66.10.cg, 83.10.Rs

Citation: D. S. Kanibolotsky, O. A. Shcheretskyi, M. V. Afanasiev, and A. M. Verkhovliuk, Modelling of Structure of a Liquid Al–0.2% Ti Alloy, Metallofiz. Noveishie Tekhnol., 39, No. 11: 1481—1495 (2017) (in Russian)

REFERENCES
  1. I. G. Brodova, P. S. Popel, N. M. Barbin, and N. A. Vatolin, Rasplavy kak Osnova Formirovaniya Struktury i Svoystv Aluminievykh Splavov [Melts as a Base of Aluminium Alloys Structure and Properties Formation] (Yekaterinburg: UrO RAN: 2005) (in Russian).
  2. T. P. Martin, Phys. Rep., 273, Iss. 4: 199 (1996). Crossref
  3. I. G. Brodova, I. V. Polents, V. O. Esin, and E. M. Lobov, Fiz. Met. Metalloved., 73, No. 1: 84 (1992) (in Russian).
  4. I. V. Polents, I. G. Brodova, D. V. Bashlykov, A. G. Gudov, and T. I. Yablonskikh, Rasplavy, No. 6: 23 (1995) (in Russian).
  5. S. Plimpton, J. Comput. Phys., 117, Iss. 1: 1 (1995). Crossref
  6. R. R. Zope and Y. Mishin, Phys. Rev. B, 68, Iss. 2: 024102-1 (2003). Crossref
  7. Yuan-Yuan Ju, Qing-Ming Zhang, Zi-Zheng Gong, and Guang-Fu Ji, Chin. Phys. B, 22, No. 8: 083101-1 (2013). Crossref
  8. M. J. Assael, K. Kakosimos, R. M. Banish, J. Brillo, I. Egry, R. Brooks, P. N. Quested, K. C. Mills, A. Nagashima, Y. Sato, and W. A. Wakeham, J. Phys. Chem. Ref. Data, 35, Iss. 1: 285 (2006). Crossref
  9. V. Sarou-Kanian, F. Millot, and J. C. Rifflet, Int. J. Thermophys., 24, Iss. 1: 277 (2003). Crossref
  10. NIST-JANAF Thermochemical Tables, http://kinetics.nist.gov/janaf
  11. F. Kargl, H. Weis, T. Unruh, and A. Meyer, J. Phys.: Conf. Ser., 340: 012077-1 (2012). Crossref
  12. F. Demmel, D. Szubrin, W.-C. Pilgrim, and C. Morkel, Phys. Rev. B, 84, Iss. 1: 014307-1 (2011). Crossref
  13. D. Alfè and M. J. Gillan, Phys. Rev. Lett., 81, Iss. 23: 5161 (1998). Crossref
  14. D. J. González, L. E. González, and J. M. López, Phys. Rev. B, 65, Iss. 18: 184201-1 (2002). Crossref
  15. Y. Du, Y. A. Chang, B. Huang, W. Gong, Z. Jin, H. Xu, Z. Yuan, Y. Liu, Y. He, and F.-Y. Xie, Mater. Sci. Eng. A, 363, Iss. 1–2: 140 (2003). Crossref
  16. T. Takahashi, A. Kamio, and A. T. Nguyen, J. Jpn. Inst. Light Met., 25, No. 4: 134 (1975). Crossref
  17. Diffusion and Defect Data (Ed. F. H. Wöhlbier) (Aedermannsdorf, Switzerland: Trans. Tech. Pub.: 1981), Vol. 25, p. 111.
  18. G. I. Barinov and P. M. Shurygin, Vakuumnye Protsessy v Tsvetnoy Metallurgii [Vacuum Processes in Nonferrous Metallurgy] (Alma-Ata: Nauka Kazakhskoy SSR: 1971), p. 156 (in Russian).
  19. R. Novakovic, D. Giuranno, E. Ricci, A. Tuissi, R. Wunderlich, H.-J. Fecht, and I. Egry, Appl. Surf. Sci., 258, Iss. 7: 3269 (2012). Crossref
  20. IAMP Database of SCM-LIQ. Tohoku University, Japan, http://res.tagen.tohoku.ac.jp/~waseda/scm/LIQ/periodic_table.html
  21. R. R. Fessler, R. Kaplow, and B. L. Averbach, Phys. Rev., 150, Iss. 1: 34 (1966). Crossref
  22. J. Hoehler und S. Steeb, Z. Naturforsch. A, 30a: 771 (1975) (in German).
  23. H. Li, X.-F. Bian, and W.-M. Wang, J. At. Mol. Phys., 17, No. 1: 123 (2000) (in Chinese).
  24. N. A. Mauro, J. C. Bendert, A. J. Vogt, J. M. Gewin, and K. F. Kelton, J. Chem. Phys., 135, Iss. 4: 044502-1 (2011). Crossref

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