threshold length for the nearest neighbour distance would introduce an

Threshold length for the nearest neighbour distance

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threshold length for the nearest neighbour distance would introduce an ambiguity. We used instead the Voronoi tessellation method to determine the cluster neighbours. This was done by tessellating the space into ‘regions of the solute atoms’, and two neighbouring solute atoms represent two connecting clusters. The common-neighbour analysis was then carried out on the cluster neighbours identified. In the bond-angle analysis, the bond angle refers to the included angle between two atoms in the first coordination shell and the atom in the centre of the cluster. Received 1 August; accepted 2 November 2005. 1. Bernal, J. D. Geometry of the structure of monatomic liquids. Nature 185, 68–-70 (1960). 2. Bernal, J. D. The structure of liquids. Proc. R. Soc. Lond. A 280, 299–-322 (1964). 3. Greer, A. L. Intermetallic Compounds Principles and Practice Vol. 1 (eds Westbrook, J. H. & Fleischer, R. L.) 731–-754 (Wiley, New York, 1995). 4. Gaskell, P. H. A new structural model for transition metal–-metalloid glasses. Nature 276, 484–-485 (1978). 5. Gaskell, P. H. A new structural model for amorphous transition metal silicides, borides, phosphides and carbides. J. Non-Cryst. Solids 32, 207–-224 (1979). 6. Elliott, S. R. Physics of Amorphous Materials 2nd edn, 139–-151 (Longman, London, 1990). 7. Gaskell, P. H. Amorphous Metals (eds Matyja, H. & Zielinski, P. G.) 35–-57 (World Scientific Publishing, Singapore, 1985). 8. Gaskell, P. H. Medium-range structure in glasses and low-Q structure in neutron and X-ray scattering data. J. Non-Cryst. Solids 351, 1003–-1013 (2005). 9. Miracle, D. B. A structural model for metallic glasses. Nature Mater. 3, 697–-702 (2004). 10. Miracle, D. B., Sanders, W. S. & Senkov, O. N. The influence of efficient atomic packing on the constitution of metallic glasses. Phil. Mag. A 83, 2409–-2428 (2003). 11. McGreevy, R. L. Reverse Monte Carlo modeling. J. Phys. Cond. Matter 13, R877–-R913 (2001). 12. Luo, W. K. et al. Icosahedral short-range order in amorphous alloys. Phys. Rev. Lett. 92, 145502 (2004). 13. Lamparter, P. Reverse Monte-Carlo simulation of amorphous Ni 80 P 20 and Ni 81 B 19 . Phys. Scr. T57, 72–-78 (1995). 14. Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A. & Joannopoulos, J. D. Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev. Mod. Phys. 64, 1045–-1097 (1992). 15. Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47, 558–-561 (1993). 16. Allen, M. P. & Tidesley, D. J. Computer Simulation of Liquids (Clarendon, Oxford, 1989). 17. Kresse, G. & Furthmu ¨ller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15–-50 (1996). 18. Blo ¨chl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953–-17979 (1994). 19. Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758–-1775 (1999). 20. Wang, Y. & Perdew, J. P. Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling. Phys. Rev. B 44, 13298–-13307 (1991).
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