Computational Materials Modelling Using LAMMPS: State of material
Showing posts with label State of material. Show all posts
Showing posts with label State of material. Show all posts

Finding state of a material using molecular dynamics method: Solid

 In this blog, I will be showing how to check whether a given material at a given temperature is solid or not. For this, I am using aluminium as the material and the temperature to be around 300K.


Input script

units metal

boundary p p p 

atom_style atomic 

#================================================

region forbox block 0 39.86 0 39.86 0 39.86 units box

create_box 1 forbox 

Finding state of a material using molecular dynamics method: Liquid

 In this blog, I will be showing how to check whether a given material at a given temperature is solid or not. For this, I am using Lead(Pb) as the material and the temperature to be around 1250K.


Input script

units metal 

boundary p p p

atom_style atomic #<What style of atoms is to be used in the simulation>

#================================================

region forbox block 0 49.508 0 49.508 0 49.508 units box

create_box 1 forbox 

Finding state of a material using molecular dynamics method: Gas

 In this blog, I will be showing how to check whether a given material at a given temperature is gas or not. For this, I am using Xenon(Xe) as the material and the temperature to be around 350K.


Input script

units metal 

boundary p p p  

atom_style atomic 

#================================================

region forbox block 0 730.58 0 730.58 0 730.58 units box

create_box 1 forbox #<Create the box>