QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ebrahim298 on October 3, 2014, 22:54

Title: strain on CNT
Post by: ebrahim298 on October 3, 2014, 22:54

for uniaxial strain on CNT we can change the lattice parameter in Z or C direction when fractional coordinates constant is kept.for example assume the C parameter is 1nm. when we change it to 1.1nm, it means we have applied 10%  tensile strain on CNT. for 10% compressive strain, the C parameter should be changed to 0.9nm. is it correct?

Title: Re: strain on CNT
Post by: zh on October 7, 2014, 11:05

Yes, your steps are correct. After the lattice constant is changed and the fractional coordinates of atoms are initialized at those in the equilibrium lattice constants, you have to optimize the atom coordinates.