Plotting stress strain curve for gold

In this blog, I am showing a method using which stress-strain curve can be plotted for any given metal. I am using gold as an example here. 

Input script

units           metal
atom_style      atomic
boundary        p p p
#FCC unit cell
variable a index 4.0782

Finding elastic constants for metals using molecular dynamics method

Introduction

Metals, as we know, are isotropic in nature (similar properties in various directions). But metallic single crystals show anisotropic behaviour. Generally, a material can exhibit 36 different elastic constant values.

    

   

Finding elastic constants for Gold using molecular dynamics method

Continuing my previous blog here I will be showing how to calculate elastic constants of metals (illustrating gold as an example here). As stated earlier, 2 separate simulations will be performed in order to calculate the elastic constants.

Input script-Simulation 1 (for calculating C_11, C₁₂ )

                   (Tensile loading condition)

units           metal
atom_style      atomic
boundary        p p p