Figures index

From

Structure, Melting and Transport Properties of Binary Liquid Pd-Si Metal Alloys: Molecular Dynamics Simulations

Muhammad Faruq, Antoine Villesuzanne, Meilan Guo, Guosheng Shao

Journal of Materials Physics and Chemistry. 2017, 5(1), 20-31 doi:10.12691/jmpc-5-1-3
  • Figure 1. FCC based Pd (a =3.9382 Å & No of atoms in unit cell -4) and Si closed packed (a=3.7653 Å & No of atoms in unit cell -4) crystal structures
  • Figure 2. Equation of state for Pd-SiFCC alloys: comparison between Quantum Sutton-Chen, Embedded atom (EAM) from ref. [39] and DFT calculations
  • Figure 3. Density (a) and enthalpy (b) during heating for PdFCC, SiDiamond and Pd-SiICSD alloys during heating at 5 K/ps. Note: ICSD represents structure from “the Inorganic Crystal Structure Database”
  • Figure 4. Calculated and experimental melting temperature of Pd-Si system with experimental result taken from Ref. [52]
  • Figure 5. Slab Pd3Si supercell based on Pd3SiICSD unit cell (Super cell a = 23.47 Å, b = 30.53Å & c = 21.31 Å, Slab Box size =70.32 x 30.53 x 21.31, No of atoms in super cell -1024)
  • Figure 6. The change in cohesive energy a) and bond orientational order parameter, Q6 b) during heating the slab model of Pd3Si alloy
  • Figure 7. Pair correlation function for different phases of PdSi alloy during heating and cooling at 10 K/ps
  • Figure 8. Pair correlation function of Pd3SiICSD alloy at different temperatures: Total pair correlation function (a); and partial pair correlation functions for Pd-Pd (b), Si–Si (c) and Pd–Si (d)
  • Figure 9. Snapshot of atomic structure for Solid state (a) (the crystalline structure has regular pattern), liquid state (b) (crystal structure has short range order)
  • Figure 10. Pair correlation function of Pd-SiICSD alloys at the melting temperature
  • Figure 11. Average mean square displacement vs time at different temperatures near the melting point, for (a) SiFCC, (b) Pd, and (c) PdSi alloy
  • Figure 12. Diffusion coefficient vs composition in Pd-SiICSD alloys at and near the melting point (MP)
  • Figure 13. Arrhenius plot of diffusion coefficients for Pd, computed from the Einstein relation