Molecular dynamics of bicrystalline and hydrogenated graphene to determine mechanical properties under tensile load and indentation


Sub-Projects
============

(1)	Find mechanical properties of bicrystalline graphene as function of grain orientation and type

(2) Find mechanical properties of bicrystalline graphene as a function of grain defects

(3) Compare similar properties of hydrogenated graphene.


Mechanical properties of interest:
	-	Local Stress Map
	-	Tensile Strength
	-	Elastic Modulus
	-	Crack Propagation


Kien runs analog DFT and provides samples 



Todo
====

Complete literature review based on needs of sub-projects 1 & 2.

Receive samples from Kien.

Complete Task List

If there's time, create task list for hydrogenated graphene.


Task List
=========

* Create script to determine local stress map for each simulation step.

* Create script to determine tensile strength and elastic modulus.

* Create script to graph stress-strain curve.

(Sub-project 1)

* Prepare uniaxial tensile load simulation.

* Run uniaxial tensie load simulation on one sample.

* Propagate local stress map, stress-strain, tensile strength, elastic modulus from results.

* Determine whether everything is working properly.

* Prepare uniaxial tensile load simulation for all samples.

* Determine stress maps for each sample.

* Determine stress-strain curve for each sample, including tensile strength and elastic modulus.

* Organize data and graphs.

(Sub-project 2)

* Prepare biaxial tensile load simulation

* Run biaxial tensile load simulation on one sample.

* Propagate local stress map, stress-strain, tensile strength, elastic modulus from results.

* Determine whether everything is working properly.

* Prepare biaxial tensile load simulation for all samples.

* Determine stress maps for each sample.

* Determine stress-strain curve for each sample, including tensile strength and elastic modulus.

* Organize data and graphs.

(Sub-project 1 & 2B)

* Prepare indentation simulation

* Run indentation simulation on one sample.

* Propagate local stress map, stress-strain, tensile strength, elastic modulus from results.

* Determine whether everything is working properly.

* Prepare biaxial tensile load simulation for all samples.

* Determine stress maps for each sample.

* Determine stress-strain curve for each sample, including tensile strength and elastic modulus.

* Organize data and graphs.





Done
====

	







	
 
On the Burner
=============

**	Grain characterisation program

	Requested Features	
	-----------------------------------------------
	-	Index grain boundary atoms
	-	Index central atoms
	-	Determine grain orientation and size
	-