checklist.md

#Tasks file:///C:/Users/Leon/FAUbox/WW8_Practical/Practical_4_Atomistic/04_MD%20(1).pdf

Intro

• write Intro

Task 2.1 (lit resarch)

• outline diffrences EMT vs. pair potential
• why pair potential not suitable
• compare potetials /w respect to parameter identification and fitting
• figur out proper paremeters for copper
• how use them in ASE

Task 3

• 3.1 sketch fcc and bcc, estimate latice constants
• 3.2 calculate min enegies
• 3.3 write eq. for missing elast constats
• 3.4 eq. for strain distributions
• 3.5 evaluate elastic constants
• 3.6 look at strain energy density, give range where assumption reasonable

Task 4

• 4.1 LitRes: what kind of CNT exist, choose 5,5 armchair nanotube
• 4.2 estimate crit deformatioin rate (NVE)
• 4.3 calc energy increase by deformation
• 4.4 NVT uniaxial deformation
• 4.5 Calc bond break enegies w/ brenner-potential