Au Young's modulus

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1

Hi all
I want to calculate Young’s modulus of Au lattice through this code:

Au

echo both

---------- Initialize Simulation ---------------------

units metal
dimension 3
atom_style atomic
boundary p p p
atom_modify map array
timestep 1e-3

---------- Simulation Box -----------------------------

lattice fcc 4.07
region box block 0.0 10.0 0.0 10.0 0.0 10.0 units lattice
create_box 1 box
create_atoms 1 region box
mass 1 196.97

---------- Define Interatomic Potential --------------

pair_style eam
pair_coeff * * Au_u3.eam

2

Hi all
I want to calculate Young’s modulus of Au lattice through this code:

Au

echo both

---------- Initialize Simulation ---------------------

units metal
dimension 3
atom_style atomic
boundary p p p
atom_modify map array
timestep 1e-3

---------- Simulation Box -----------------------------

lattice fcc 4.07
region box block 0.0 10.0 0.0 10.0 0.0 10.0 units lattice
create_box 1 box
create_atoms 1 region box
mass 1 196.97

---------- Define Interatomic Potential --------------

pair_style eam
pair_coeff * * Au_u3.eam

3

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Ray