Fig. 4.

Energy variation with lattice parameter for face centered cubic iron As the lattice parameter is varied, the energy of the system varies and the minimum in the energy corresponds to lattice parameter of the system. For body centered iron, minimum in energy Fig. 3. is obtained at 2.88 matching with literature30 value of 2.87 . While for face centered iron, minimum in energy Fig. 4. is obtained at 3.63 , a bit higher than literature reported31 value of 3.52 . 4.4.2 Bulk modulus and shear modulus Bulk modulus is the resistance of material to uniform compression or tension. It is defined as the increase in pressure needed to decrease the volume by a factor of 1/e. The inverse of the bulk modulus gives a substance's compressibility. From the available formula in literature, bulk modulus can be calculated as shown below for body centered Iron.

Bulk Modulus calculation:

Similarly, the shear modulus can also be calculated,

Fig. 8. Energy variation with lattice parameter, for without NVE ensemble

Several properties such as lattice parameters, bulk modulus of elasticity, enthalpy at different temperature, and thermal expansion have been simulated. The results match well with the experimental ones. 4.5.1 Lattice parameter and bulk modulus at different nickel concentration Lattice parameter for different nickel concentration has been found, the Figs. 9 and 10 show the variation of lattice parameter with different nickel concentration.

Fig. 9. Curve fitted for Fe- 5% Ni alloy system.

Fig. 10. Curve fitted for Fe-10% Ni alloy system. Nickel percentage Obtained Bulk Modulus (GPa) 164.00 167.89 176.31 Obtained lattice parameter ()

2.5 5 10

2.8511 2.837 2.84

This has been calculated by the same formula available in literature and discussed above Equ. 6.1. The minimum is energy is obtained for each concentration by varying the lattice parameter; this is then fitted to fourth order polynomial curve. This is done to get the best fit curve. The equation is then double differentiated and multiplied to the other constant to get the desired bulk modulus of the system. The equation for graph in Fig. 9 is

Upon double differentiating and putting the minimum value of

Upon double differentiating and putting the minimum value of

The equation for graph in Fig. 14 is

Upon double differentiating and putting the minimum value of

Fig. 11. Variation of bulk modulus with temperature for 10% Ni addition int BCC Fe.

Fig. 14. Lattice parameter obtained for Fe-10% Ni alloy at 800

4.5.3 Coefficient of thermal expansion The temperature of the Fe-10%Ni system is then increased from room temperature to about 800 K. The volume is being calculated at each temperature. The changing volume will give the CTE for the material. ( Where, )

is the volumetric coefficient of thermal expansion. Similarly, the enthalpy is

calculated at each temperature, and enthalpy versus temperature is plotted. Volume versus temperature for Fe-10%Ni:

Fig. 15. Volume versus temperature curve for BCC Fe-10%Ni. By linear curve fitting, this volume change is used to obtain volumetric coefficient of thermal expansion (CTE), from which linear coefficient of thermal expansion is calculated. The obtained value of CTE is 10.1 * per K, Reported value of CTE32 is 10* per K

4.5.4 Enthalpy versus temperature curve

Fig. 16. Enthalpy versus temperature curve for Fe-10%Ni.

Fig. 17. Literature35 obtained value for Enthalpy versus temperature value.