1,625
Views
36
CrossRef citations to date
0
Altmetric
Engineering and Structural materials

The impact of Ti and temperature on the stability of Nb5Si3 phases: a first-principles study

, &
Pages 467-479 | Received 06 Feb 2017, Accepted 09 Jun 2017, Published online: 10 Jul 2017

References

  • Balsone SJ, Bewlay BP, Jackson MR, et al. Materials beyond superalloys-exploiting high-temperature composites. In: Hemker KJ, Dimiduk DM, Clemens H, et al, editors. Structural intermetallics 2001. Warrendale: TMS; 2001. p. 99–108.
  • Tsakiropoulos P., Beyond nickel based superalloys. In: Blockley R, Shyy W, editors. Encyclopedia of aerospace engineering. John Wiley & Sons, Ltd; 2010.
  • Schlesinger ME, Okamoto H, Gokhale AB, et al. The Nb-Si (Niobium-Silicon) system. J Phase Equilib. 1993;14:502–509. 10.1007/BF02671971
  • Chan KS. Alloying effects on fracture mechanisms in Nb-based intermetallic in-situ composites. Mater Sci Eng: A. 2002;329-331:513–522. 10.1016/S0921-5093(01)01502-7
  • Geng J, Tsakiropoulos P, Shao G. Oxidation of Nb-Si-Cr-Al in situ composites with Mo, Ti and Hf additions. Mater Sci Eng A. 2006;441:26–38. 10.1016/j.msea.2006.08.093
  • Begley RT. Colombium alloy development at Westinghouse. In: Dalder ENC, Grobstein T, Olsen CS, editors. Evolution of refractory metals and alloys. Warrendale, PA: TMS; 1994. P. 29–48.
  • Vellios N, Tsakiropoulos P. The role of Fe and Ti additions in the microstructure of Nb-18Si-5Sn silicide-based alloys. Intermetallics. 2007;15:1529–1537. 10.1016/j.intermet.2007.06.001
  • Li ZF, Tsakiropoulos P. Study of the effect of Ti and Ge in the microstructure of Nb-24Ti-18Si-5Ge in situ composite. Intermetallics. 2011;19:1291–1297. 10.1016/j.intermet.2011.04.010
  • Zhang LT, Wu JS. Thermal expansion and elastic moduli of the silicide based intermetallic alloys Ti5Si3(X) and Nb5Si3. Scr Mater. 1997;38:307–313. 10.1016/S1359-6462(97)00496-X
  • Liang H, Chang YA. Thermodynamic modeling of the Nb-Ti-Si ternary system. Intermetallics. 1999;7:561–570. 10.1016/S0966-9795(98)00073-9
  • Geng T, Li C, Bao J, et al. Thermodynamic assessment of the Nb-Si-Ti system. Intermetallics. 2009;17:343–357. 10.1016/j.intermet.2008.11.011
  • Li Y, Li CR, Du ZM, et al. As-cast microstructures and solidification paths of the Nb-Si-Ti ternary alloys in Nb5Si3-Ti5Si3 region. Rare Metals. 2013;32:502–511. 10.1007/s12598-013-0143-9
  • Jânio Gigolotti JC, Coelho GC, Nunes CA, et al. Experimental evaluation of the Nb-Si-Ti system from as-cast alloys. Intermetallics. 2017;82(1):76–92. 10.1016/j.intermet.2016.04.006
  • Bulanova M, Fartushna I. Nb-Si-Ti, Landolt-Börnstein New Series IV/11E3. Berlin Heidelberg: Springer; 2010.
  • Clark SJ, Segall MD, Pickard CJ, et al. First principles methods using CASTEP, Z. Kristall. 2005;220:567–570.
  • Papadimitriou I, Utton C, Scott A, et al. Ab initio study of the intermetallics in Nb-Si binary system. Intermetallics. 2014;54:125–132. 10.1016/j.intermet.2014.05.020
  • Monkhorst HJ, Pack JD. Special points for Brillouin-zone integrations. Phys Rev B. 1976;13:5188–5192. 10.1103/PhysRevB.13.5188
  • Montanari B, Harrison NM. Lattice dynamics of TiO2 rutile: influence of gradient corrections in density functional calculations. Chem Phys Lett. 2002;364:528–534. 10.1016/S0009-2614(02)01401-X
  • Born, M, Huang K. Dynamical theory of crystal lattices. Oxford: Oxford University Press; 1956.
  • Shi S, Zhu L, Jia L, et al. Ab-initio study of alloying effects on structure stability and mechanical properties of α-Nb5Si3. Comput Mater Sci. 2015;108:121–127. 10.1016/j.commatsci.2015.06.019
  • Chen Y, Shang J-X, Zhang Y. Bonding characteristics and site occupancies of alloying elements in different Nb5Si3 phases from first principles. Phys. Rev. B. 2007;76:184–204.
  • Chen Y, Shang JX, Zhang Y. Effects of alloying element Ti on alpha-Nb5Si3 and Nb3Al from first principles. J Phys Condens Matter. 2007;19:016215–16218. 10.1088/0953-8984/19/1/016215
  • Slater JC. Atomic radii in crystals. J Chem Phys. 1964;41:3199. 10.1063/1.1725697
  • Clementi E, Raimondi DL, Reinhardt WP. Atomic screening constants from SCF functions. II. atoms with 37 to 86 electrons. J Chem Phys. 1967;47:1300–1307. 10.1063/1.1712084
  • Tromans D. Elastic anisotropy of hcp metal crystals and polycrystals. Int J Res Rev Appl Sci. 2011;6:462–483.
  • Soderlind P, Eriksson O, Wills JM, et al. Theory of elastic-constants of cubic transition-metals and alloys. Phys Rev B. 1993;48:5844–5851. 10.1103/PhysRevB.48.5844
  • Simmons G, Wang H. Single crystal elastic constants and calculated aggregate properties: a handbook. 2nd ed. London: The M.I.T Press; 1971.
  • Smithells CJ. Metal references book. 5th ed. London: Butterworth; 1976.
  • Chu F, Lei M, Maloy SA, et al. Elastic properties of C40 transition metal disilicides. Acta Mater. 1996;44:3035–3048. 10.1016/1359-6454(95)00442-4
  • Chen Y, Hammerschmidt T, Pettifor DG, Shang J-X, Zhang Y. Influence of vibrational entropy on structural stability of Nb–Si and Mo–Si systems at elevated temperatures. Acta Mater. 2009;57:2657–2664. 10.1016/j.actamat.2009.02.014
  • Kittel C. Introduction to solid state physics. 7th ed. New York, NY: John Wiley & Sons; 1996.
  • Chen X, Zeng M, Wang R, et al. First-principles study of (Ti5−xMgx)Si3 phases with the hexagonal D88 structure: Elastic properties and electronic structure. Comput Mater Sci. 2012;54:287–292. 10.1016/j.commatsci.2011.10.042
  • Pugh SF. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philos Mag. 1954;45:823–843. 10.1080/14786440808520496
  • Pettifor DG. Theoretical predictions of structure and related properties of intermetallics. Mater Sci Technol. 1992;8:345–349. 10.1179/mst.1992.8.4.345
  • Zhao J-C, Jackson MR, Peluso LA. Mapping of the Nb-Ti-Si phase diagram using diffusion multiples. Mater Sci Eng. 2004;372:21–27. 10.1016/j.msea.2003.08.008
  • Schneibel JH, Rawn CJ, Watkins TR, Payzant EA. Thermal expansion anisotropy of ternary molybdenum silicides based on Mo5Si3. Phys Rev B. 2002;65:8725–134115. 10.1103/PhysRevB.65.134112
  • Rodrigues G, Nunes CA, Suzuki PA, Coelho GC. Lattice parameters and thermal expansion of the T-2-phase of the Nb-Si-B system investigated by high-temperature X-ray diffraction. Intermetallics. 2004;12:181–188. 10.1016/j.intermet.2003.09.015
  • Xu WW, Han JJ, Wang CP, et al. Temperature-dependent mechanical properties of alpha-/beta-Nb5Si3 phases from first-principles calculations. Intermetallics. 2014;46:72–79. 10.1016/j.intermet.2013.10.027
  • Parthé E, Nowotny H. Strukturuntersuchungen an Siliziden Structural studies for silicides. Monatsh Chem. 1955;86:385–396. 10.1007/BF00903622
  • Meschel SV, Kleppa OJ. Standard enthalpies of formation of some 3d transition metal silicides by high temperature direct synthesis calorimetry. J Alloys Compounds. 1998;267:128–135. 10.1016/S0925-8388(97)00528-8