101
Views
3
CrossRef citations to date
0
Altmetric
Part A: Materials Science

Prediction of novel ultra-incompressibility compounds TM2B (TM=Mo, W, Re and Os) by first-principles calculations

Pages 1729-1739 | Received 14 Nov 2016, Accepted 30 Mar 2017, Published online: 12 Apr 2017

References

  • E.E. Havinga, H. Damsma, and P. Hokkeling, Compounds and pseudo-binary alloys with the CuAl2(C16)-type structure I. Preparation and X-ray results, J. Less Common Met. 27 (1972), pp. 169–186. https://dx.doi.org/10.1016/0022-5088(72)90028-810.1016/0022-5088(72)90028-8
  • P. Mohnt, The calculated electronic and magnetic properties of the tetragonal transition-metal semi-borides, J. Phys. C: Solid State Phys. 21 (1988), pp. 2841–2851.
  • A.M. Bratkovsky and A.V. Smirnov, X-ray absorption fine structure of the model amorphous and crystalline Ni2B alloy, J. Non-Cryst. Solids 156–158 (1993), pp. 137–140.10.1016/0022-3093(93)90147-P
  • S. Binder, P.K. Galenko, and D.M. Herlach, The effect of fluid flow on the solidification of Ni2B from the undercooled melt, J. Appl. Phys. 115 (2014), p. 053511.10.1063/1.4864151
  • B. Chen, D. Penwell, J.H. Nguyen, and M.B. Kruger, High pressure X-ray diffraction study of Fe2B, Solid State Commun 129 (2004), pp. 573–575.10.1016/j.ssc.2003.12.005
  • L. Schoop, M. Hirschberger, J. Tao, C. Felser, N.P. Ong, and R.J. Cava, Paramagnetic to ferromagnetic phase transition in lightly Fe-doped Cr2B, Phys. Rev. B 89 (2014), p. 224417.10.1103/PhysRevB.89.224417
  • P. Krishnan, S.G. Advani, and A.K. Prasad, Cobalt oxides as Co2B catalyst precursors for the hydrolysis of sodium borohydride solutions to generate hydrogen for PEM fuel cells, Int. J. Hydrogen Energy 33 (2008), pp. 7095–7102.10.1016/j.ijhydene.2008.09.026
  • D. Zhou, Y.H. Liu, B.J. Shen, X.L. Zhao, Y. Xu, and J. Tian, Structural prediction of ultrahard semi-titanium boride (Ti2B) using the frozen-phonon method, Phys. Chem. Chem. Phys. 18 (2016), pp. 7927–7931.10.1039/C6CP00758A
  • M. Sekar, N.V. Chandra Shekar, S. Appalakondaiah, G. Shwetha, G. Vaitheeswaran, and V. Kanchana, Structural stability of ultra-incompressible Mo2B: A combined experimental and theoretical study, J. Alloys Compd. 654 (2016), pp. 554–560.10.1016/j.jallcom.2015.09.128
  • J. Masa, P. Weide, D. Peeters, I. Sinev, W. Xia, Z.Y. Sun, C. Somsen, M. Muhler, and W. Schuhmann, Amorphous cobalt boride (Co2B) as a highly efficient nonprecious catalyst for electrochemical water splitting: Oxygen and hydrogen evolution, Adv. Funct. Mater. 6 (2016), p. 1502313.
  • Q. Li, D. Zhou, W.T. Zheng, Y.M. Ma, and C.F. Chen, Global structural optimization of tungsten borides, Phys. Rev. Lett. 110 (2013), p. 136403.10.1103/PhysRevLett.110.136403
  • Q. Li, D. Zhou, W.T. Zheng, Y.M. Ma, and C.F. Chen, Anomalous stress response of ultrahard WBn compounds, Phys. Rev. Lett. 115 (2015), p. 185502.10.1103/PhysRevLett.115.185502
  • D. Kotzott, M. Ade, and H. Hillebrecht, Synthesis and crystal structures of α- and β-modifications of Cr2IrB2 containing 4-membered B4 chain fragments, the τ-boride Cr7.9Ir14.1B6 and orthorhombic Cr2B, Solid State Sci. 10 (2008), pp. 291–302.10.1016/j.solidstatesciences.2007.09.014
  • E.J. Zhao, J. Meng, Y.M. Ma, and Z.J. Wu, Phase stability and mechanical properties of tungsten borides from first principles calculations, Phys. Chem. Chem. Phys. 12 (2010), pp. 13158–13165.10.1039/c004122j
  • C.T. Zhou, J.D. Xing, B. Xiao, J. Feng, X.J. Xie, and Y.H. Chen, First principles study on the structural properties and electronic structure of X2B (X=Cr, Mn, Fe Co, Ni, Mo and W) compounds, Comput. Mater. Sci. 44 (2009), pp. 1056–1064.10.1016/j.commatsci.2008.07.035
  • S. Aryal, M.C. Gao, L. Ouyang, P. Rulis, and W.Y. Ching, Ab initio studies of Mo-based alloys: Mechanical, elastic, and vibrational properties, Intermetallics 38 (2013), pp. 116–125.10.1016/j.intermet.2013.03.002
  • D. Zhou, J.S. Wang, Q.L. Cui, and Q. Li, Crystal structure and physical properties of Mo2B: First-principle calculations, J. Appl. Phys. 115 (2014), p. 113504.10.1063/1.4869055
  • S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.J. Probert, K. Refson, and M.C. Payne, First principles methods using CASTEP, Z. Kristallogr. 220 (2005), pp. 567–570.
  • J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, and K. Burke, Restoring the density-gradient expansion for exchange in solids and surfaces, Phys. Rev. Lett. 100 (2008), p. 136406.10.1103/PhysRevLett.100.136406
  • B.L. Zhang, Design novel hard materials B3N4 via first-principles calculation, J. Alloys Compd. 663 (2016), pp. 862–866.10.1016/j.jallcom.2015.12.149
  • B. Xiao, J. Feng, C.T. Zhou, J.D. Xing, X.J. Xie, Y.H. Cheng, and R. Zhou, The elasticity, bond hardness and thermodynamic properties of X2B (X=Cr, Mn, Fe Co, Ni, Mo, W) investigated by DFT theory, Physica B 405 (2010), pp. 1274–1278.10.1016/j.physb.2009.11.064
  • M. Born and K. Huang, Dynamical Theory of Crystal Lattices, Clarendon Press, Oxford, 1965.
  • H.C. Chen, L.J. Yang, and J.P. Long, First-principles investigation of the elastic, Vickers hardness and thermodynamic properties of Al–Cu intermetallic compounds, Superlattices Microstruct 79 (2015), pp. 156–165.10.1016/j.spmi.2014.11.005
  • R. Hill, The elastic behaviour of a crystalline aggregate, Proc. Phys. Soc. 65 (1952), pp. 349–354.10.1088/0370-1298/65/5/307
  • S. F. Pugh, XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals, London Edinburgh Dublin Philos. Mag. J. Sci., Series 7 45 (1954), pp. 823–843.
  • J.F. Nye, Physical Properties of Crystals, Oxford University Press, New York, 1985.
  • S.I. Ranganathan and M. Ostoja-Starzewski, Universal elastic anisotropy index, Phys. Rev. Lett. 101 (2008), p. 055504.10.1103/PhysRevLett.101.055504
  • L. Anderson, A simplified method for calculating the debye temperature from elastic constants, J. Phys. Chem. Solids 24 (1963), pp. 909–917.10.1016/0022-3697(63)90067-2
  • F.M. Gao, Theoretical model of intrinsic hardness, Phys. Rev. B 73 (2006), p. 132104.10.1103/PhysRevB.73.132104

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.