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136 lines
2.6 KiB
Plaintext
136 lines
2.6 KiB
Plaintext
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Molecular dynamics of bicrystalline and hydrogenated graphene to determine mechanical properties under tensile load and indentation
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Sub-Projects
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============
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(1) Find mechanical properties of bicrystalline graphene as function of grain orientation and type
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(2) Find mechanical properties of bicrystalline graphene as a function of grain defects
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(3) Compare similar properties of hydrogenated graphene.
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Mechanical properties of interest:
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- Local Stress Map
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- Tensile Strength
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- Elastic Modulus
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- Crack Propagation
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Kien runs analog DFT and provides samples
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Todo
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====
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Complete literature review based on needs of sub-projects 1 & 2.
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Receive samples from Kien.
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Complete Task List
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If there's time, create task list for hydrogenated graphene.
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Task List
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=========
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* Create script to determine local stress map for each simulation step.
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* Create script to determine tensile strength and elastic modulus.
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* Create script to graph stress-strain curve.
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(Sub-project 1)
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* Prepare uniaxial tensile load simulation.
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* Run uniaxial tensie load simulation on one sample.
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* Propagate local stress map, stress-strain, tensile strength, elastic modulus from results.
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* Determine whether everything is working properly.
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* Prepare uniaxial tensile load simulation for all samples.
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* Determine stress maps for each sample.
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* Determine stress-strain curve for each sample, including tensile strength and elastic modulus.
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* Organize data and graphs.
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(Sub-project 2)
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* Prepare biaxial tensile load simulation
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* Run biaxial tensile load simulation on one sample.
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* Propagate local stress map, stress-strain, tensile strength, elastic modulus from results.
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* Determine whether everything is working properly.
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* Prepare biaxial tensile load simulation for all samples.
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* Determine stress maps for each sample.
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* Determine stress-strain curve for each sample, including tensile strength and elastic modulus.
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* Organize data and graphs.
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(Sub-project 1 & 2B)
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* Prepare indentation simulation
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* Run indentation simulation on one sample.
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* Propagate local stress map, stress-strain, tensile strength, elastic modulus from results.
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* Determine whether everything is working properly.
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* Prepare biaxial tensile load simulation for all samples.
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* Determine stress maps for each sample.
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* Determine stress-strain curve for each sample, including tensile strength and elastic modulus.
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* Organize data and graphs.
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Done
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====
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On the Burner
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=============
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** Grain characterisation program
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Requested Features
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-----------------------------------------------
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- Index grain boundary atoms
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- Index central atoms
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- Determine grain orientation and size
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