## Figures index

#### From

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

*Journal of Materials Physics and Chemistry*.

**2017**, 5(1), 20-31 doi:10.12691/jmpc-5-1-3

**Fig****ure****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

**Fig****ure****2.**_{FCC}alloys: comparison between Quantum Sutton-Chen, Embedded atom (EAM) from ref. [39] and DFT calculations

**Fig****ure****3.**Density (a) and enthalpy (b) during heating for Pd_{FCC}, Si_{Diamond}and Pd-Si_{ICSD}alloys during heating at 5 K/ps. Note: ICSD represents structure from “the Inorganic Crystal Structure Database”

**Fig****ure****4.**Calculated and experimental melting temperature of Pd-Si system with experimental result taken from Ref. [52]

**Fig****ure****5**. Slab Pd_{3}Si supercell based on Pd_{3}Si_{ICSD}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)

**Fig****ure****6.**The change in cohesive energy a) and bond orientational order parameter, Q_{6}b) during heating the slab model of Pd_{3}Si alloy

**Fig****ure****7.**Pair correlation function for different phases of PdSi alloy during heating and cooling at 10 K/ps

**Fig****ure****8.**Pair correlation function of Pd_{3}Si_{ICSD}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)

**Fig****ure****9.**Snapshot of atomic structure for Solid state (a) (the crystalline structure has regular pattern), liquid state (b) (crystal structure has short range order)

**Fig****ure****10.**Pair correlation function of Pd-Si_{ICSD}alloys at the melting temperature

**Fig****ure****11.**Average mean square displacement vs time at different temperatures near the melting point, for (a) SiFCC, (b) Pd, and (c) PdSi alloy

**Fig****ure****12.**Diffusion coefficient vs composition in Pd-Si_{ICSD}alloys at and near the melting point (MP)

**Fig****ure****13****.**Arrhenius plot of diffusion coefficients for Pd, computed from the Einstein relation