Structural and dynamical properties of liquid Cu[subscript 80]Si[subscript 20] alloy studied experimentally and by ab initio molecular dynamics simulations
- Ames
The local structures and dynamical properties of the liquid Cu{sub 80}Si{sub 20} alloy have been studied by x-ray diffraction and ab initio molecular dynamics (MD) simulations. The pair-correlation functions and the structure factors derived from the three-dimensional coordinates of the MD configurations agree well with the experimental results. The local structure of the liquids is analyzed using Honeycutt-Andersen (HA) indices, Voronoi tessellation (VT), and an atomic cluster-alignment method. The HA indices analysis shows that the pentagonal bipyramid, a fragment of an icosahedron (ICO), plays a dominant role in the short-range order (SRO) of the Cu{sub 80}Si{sub 20} liquid. The HA indices corresponding to the pentagonal bipyramid increase dramatically with decreasing temperature. VT analysis indicates that, while the liquid does exhibit a strong icosahedral SRO, fcc-like SRO is also measurable. The results from VT analysis are further confirmed using the recently developed atomic cluster-alignment method. Finally, self-diffusion constants, as a function of temperature for both Cu and Si species, are calculated.
- Research Organization:
- Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)
- Sponsoring Organization:
- FOREIGN
- OSTI ID:
- 1029010
- Journal Information:
- Phys. Rev. B, Journal Name: Phys. Rev. B Journal Issue: (13) ; 10, 2011 Vol. 84; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- ENGLISH
Similar Records
Icosahedral short-range order in amorphous Cu80Si20 by ab initio molecular dynamics simulation study