The complex structure of liquid Cu6Sn5 alloy
作者： Jingyu Qin , Hui Liu , Tingkun Gu , Xiufang Bian
DOI: 10.1088/0953-8984/21/15/155106
关键词: Alloy 、 Chemical physics 、 Ab initio molecular dynamics 、 Ab initio quantum chemistry methods 、 Voronoi diagram 、 Chemistry 、 Electron 、 Structure (category theory) 、 Work (thermodynamics) 、 Crystallography 、 Present method
摘要: By applying ab initio molecular dynamics simulation to liquid Cu6Sn5 alloy, the hetero-coordination tendency is discovered by Bathia–Thornton partial correlation functions and a chemical short-range parameter. However local structural environment of Sn in l-Cu6Sn5 alloy resembles that Voronoi analysis. A new feature, i.e. subpeak between first second peaks, present method which implies topologically disordered β-Sn-type units may exist alloy. The density states electrons show both Cu–Sn Sn–Sn bonding This work suggests order unlike atoms self-coordination coexists
harvard.edu
sci-hub.se 参考文章(27)
A.-K. Larsson, L. Stenberg, S. Lidin, The superstructure of domain‐twinned η'‐Cu6Sn5 Acta Crystallographica Section B-structural Science. ,vol. 50, pp. 636- 643 ,(1994) , 10.1107/S0108768194004052
孝道 飯田, Roderick I. L. Guthrie, The physical properties of liquid metals ,(1988)
G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method Physical Review B. ,vol. 59, pp. 1758- 1775 ,(1999) , 10.1103/PHYSREVB.59.1758
G.S. Cargill, F. Spaepen, Description of chemical ordering in amorphous alloys Journal of Non-crystalline Solids. ,vol. 43, pp. 91- 97 ,(1981) , 10.1016/0022-3093(81)90174-5
P Jóvári, I Kaban, W Hoyer, R G Delaplane, A Wannberg, Local atomic environment in amorphous Ge15Te85 Journal of Physics: Condensed Matter. ,vol. 17, pp. 1529- 1536 ,(2005) , 10.1088/0953-8984/17/10/008
N.N Medvedev, The algorithm for three-dimensional Voronoi polyhedra Journal of Computational Physics. ,vol. 67, pp. 223- 229 ,(1986) , 10.1016/0021-9991(86)90123-3
D. M. North, C. N. J. Wagner, Atomic distributions in liquid copper-tin alloys Physics and Chemistry of Liquids. ,vol. 2, pp. 87- 113 ,(1970) , 10.1080/00319107008084082
John P. Perdew, J. A. Chevary, S. H. Vosko, Koblar A. Jackson, Mark R. Pederson, D. J. Singh, Carlos Fiolhais, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Physical Review B. ,vol. 46, pp. 6671- 6687 ,(1992) , 10.1103/PHYSREVB.46.6671
G. Kresse, J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Computational Materials Science. ,vol. 6, pp. 15- 50 ,(1996) , 10.1016/0927-0256(96)00008-0
J. E. Enderby, D. M. North, P. A. Egelstaff, The partial structure factors of liquid Cu-Sn Philosophical Magazine. ,vol. 14, pp. 961- 970 ,(1966) , 10.1080/14786436608244767