Hostname: page-component-cd9895bd7-lnqnp Total loading time: 0 Render date: 2024-12-23T12:55:17.197Z Has data issue: false hasContentIssue false
  • English
  • Français

The effect of tantalum (Ta) doping on mechanical properties of tungsten (W): A first-principles study

Published online by Cambridge University Press:  11 October 2016

Diyou Jiang ,
Qingling Wang ,
Wei Hu ,
Ziqing Wei ,
Jingbo Tong  and
Haiqing Wan
Diyou Jiang
Affiliation:
Department of Physics, Jiangxi University of Technology, Nanchang 330098, China
Qingling Wang
Affiliation:
Department of Physics, Jiangxi University of Technology, Nanchang 330098, China
Wei Hu
Affiliation:
Department of Physics, Jiangxi University of Technology, Nanchang 330098, China
Ziqing Wei
Affiliation:
Department of Physics, Jiangxi University of Technology, Nanchang 330098, China
Jingbo Tong
Affiliation:
Department of Civil Engineering, Jiangxi University of Technology, Nanchang 330098, China
Haiqing Wan*
Affiliation:
Department of Science, Nanchang Teachers College, Nanchang 330029, China
*
a) Address all correspondence to this author. e-mail: haiqingwan@aliyun.com
Get access

Abstract

The effect of Ta concentration on the fundamental mechanical properties of W–Ta alloys has been studied from first principles study. The lattice constants, the cell volumes, and the formation energies of the W1−x Ta x (x = 0.0625, 0.125, 0.1875, 0.25, 0.3125, 0.5, 0.5625, 0.625, 0.75) alloys were calculated. It is shown that Ta alloying in bcc W lattice is an infinite solid solution and the W0.5Ta0.5 have the lowest formation energy. With the optimized geometry and lattice, the elastic constants are calculated and then the elastic moduli and other mechanical parameters are derived. Results show that although the mechanical strength of the W–Ta alloys is lower than that of pure W metal, it is much higher than that of pure Ta metal. On the other hand, the B/G ratio and the Poisson's ratio of the W–Ta alloys is much higher than that of pure W, and even higher than that of pure Ta, indicating that Ta alloying can improve the ductility of bcc W substantially.

Keywords

W–Ta alloymechanical propertiesductilityplasma facing materialsthe first principles study
Type
Articles
Information
Journal of Materials Research , Volume 31 , Issue 21 , 14 November 2016 , pp. 3401 - 3408
Check for updates
Copyright
Copyright © Materials Research Society 2016 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Footnotes

Contributing Editor: Susan B. Sinnott

References

REFERENCES

Tanabe, T., Noda, N., and Nakamura, H.: Review of high Z materials for PSI applications. J. Nucl. Mater. 196, 11 (1992).Google Scholar
Garcia-Rosales, C.: Erosion processes in plasma-wall interactions. J. Nucl. Mater. 211, 202 (1994).Google Scholar
Chuyanov, V.A.: ITER EDA project status. J. Nucl. Mater. 233, 4 (1996).Google Scholar
Ekman, M., Persson, K., and Grimvall, G.: Phase diagram and lattice instability in tungsten rhenium alloys. J. Nucl. Mater. 278, 273 (2000).Google Scholar
Matera, R. and Federici, G.: Design requirements for plasma facing materials in ITER. J. Nucl. Mater. 233, 17 (1996).Google Scholar
Kim, Y.D., Oh, N.L., Oh, S.T., and Moon, I.H.: Thermal conductivity of W–Cu composites at various temperatures. Mater. Lett. 51, 420 (2001).Google Scholar
Dosovitskiy, G.A. and Samoilenkov, S.V.: Thermal expansion of Ni–W, Ni–Cr, and Ni–Cr–W alloys between room temperature and 800 °C. Int. J. Thermophys. 30, 1931 (2009).CrossRefGoogle Scholar
Liu, B.X., Huang, L.J., Geng, L., Wang, B., Liu, C., and Zhang, W.C.: Fabrication and superior ductility of laminated Ti–TiBW/Ti composites by diffusion welding. J. Alloys Compd. 602, 187 (2014).Google Scholar
Shankar, V., Mariappan, K., Sandhya, R., and Laha, K.: Influence of varying W and Ta on low cycle fatigue and creep-fatigue interaction behavior of reduced activation ferritic/martensitic steels. Trans. Indian Inst. Met. 69, 343 (2016).CrossRefGoogle Scholar
Zhang, Y., Ouyang, T.Y., Liu, D.W., Wang, Y., Du, J.Y., Zhang, C., Feng, S.J., and Suo, J.P.: Effect of thickness ratio on toughening mechanisms of Ta/W multilayers. J. Alloys Compd. 666, 30 (2016).Google Scholar
Bercegeay, C., Jomard, G., and Bernard, S.: Second-nearest-neighbor modified embedded-atom potential for binary Ta–W alloys based on first-principles calculations. Phys. Rev. B: Condens. Matter Mater. Phys. 77, 104203 (2008).Google Scholar
Turchi, P., Gonis, A., Drchal, V., and Kudrnovsk, J.: First-principles study of stability and local order in substitutional Ta–W alloys. Phys. Rev. B: Condens. Matter Mater. Phys. 64, 085112 (2001).CrossRefGoogle Scholar
Kresse, G. and Hafner, J.: Ab initio molecular dynamics for open-shell transition metals. Phys. Rev. B: Condens. Matter Mater. Phys. 48, 13115 (1993).Google Scholar
Kresse, G. and Furthmüller, J.: Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B: Condens. Matter Mater. Phys. 54, 11169 (1996).Google Scholar
Blöchl, P.E.: Projector augmented-wave method. Phys. Rev. B: Condens. Matter Mater. Phys. 50, 17953 (1994).Google Scholar
Wang, Y. and Perdew, J.P.: Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling. Phys. Rev. B: Condens. Matter Mater. Phys. 44, 13298 (1991).Google Scholar
Monkhorst, H.J. and Pack, J.D.: Special points for Brillouin-zone integrations. Phys. Rev. B: Condens. Matter Mater. Phys. 13, 5188 (1976).Google Scholar
Wallace, D.C.: Thermoelastic theory of stressed crystals and higher-order elastic constants. Solid State Phys. 25, 301 (1970).Google Scholar
Zhao, J.J., Winey, J.M., and Gupta, Y.M.: First principles calculations of second- and third-order elastic constants for single crystals of arbitrary symmetry. Phys. Rev. B: Condens. Matter Mater. Phys. 75, 094105 (2007).Google Scholar
Voigt, W.: Über die Beziehung zwischen den beiden Elasticitäts constanten isotroper Körper. Ann. Phys. 38, 573 (1889).Google Scholar
Reuss, A.: Berechnung der Flieβgrenze von Mischkristallen auf Grupd der Plastizitäts bedingung für Einkristalle. Z. Angew. Math. Mech. 9, 49 (1929).Google Scholar
Hill, R.: The elastic behaviour of a crystalline aggregate. Proc. Phys. Soc., London, Sect. A 65, 349 (1952).Google Scholar
Hill, R.: Elastic properties of reinforced solids: Some theoretical principles. J. Mech. Phys. Solids 11, 357 (1963).Google Scholar
Csonka, G.I., Perdew, J.P., Ruzsinszky, A., Philipsen, P.H.T., Lebègue, S., Paier, J., Vydrov, O.A., and Ángyán, J.G.: Assessing the performance of recent density functionals for bulk solids. Phys. Rev. B: Condens. Matter Mater. Phys. 79, 155107 (2009).Google Scholar
Soderlind, P., Eriksson, O., Wills, J.M., and Boring, A.M.: Theory of elastic constants of cubic transition metals and alloys. Phys. Rev. B: Condens. Matter Mater. Phys. 48, 5844 (1993).Google Scholar
Einarsdotter, K., Sadigh, B., Grimvall, G., and Ozolins, V.: Phonon instabilities in fcc and bcc tungsten. Phys. Rev. Lett. 79, 2073 (1997).Google Scholar
Meradji, H., Drablia, S., and Ghemid, S.: First-principles elastic constants and electronic structure of BP, BAs, and BSb. Phys. Status Solidi B 241, 2881 (2004).Google Scholar
Pugh, S.F.: Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philos. Mag. A 45, 823 (1954).Google Scholar
Kamran, S., Chen, K.Y., and Chen, L.: Ab initio examination of ductility features of fcc metals. Phys. Rev. B: Condens. Matter Mater. Phys. 79, 024106 (2009).Google Scholar
Tang, B.Y., Yu, W.Y., Zeng, X.Q., Ding, W.J., Gray, M.F.: First-principles study of the electronic structure and mechanical properties of CaMg2 Laves phase. Mater. Sci. Eng., A 489, 444 (2008).Google Scholar