QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jai on May 25, 2013, 11:33

Title: Strain energy
Post by: jai on May 25, 2013, 11:33

Dear all,

How to calculate strain energy of 1-D systems like nanowire/nanoribbons?

Regards..

Title: Re: Strain energy
Post by: zh on May 25, 2013, 23:49

Under the linear elastic limit, one may do the following steps to get the strain energy:
1) calculate the total energy of an 1-D system at equilibrium state (i.e., strain = 0.0)
2) apply a small strain (e.g., uniaxial) to an 1-D system. That is to say, the length of 1-D system is elongated or shorten.
3) calculate the total energy of the 1-D system with a small finite strain.
4) the strain energy is obtained by the difference between the total energies in the 3)-rd and 1)-st steps. 

Title: Re: Strain energy
Post by: jai on May 26, 2013, 20:26

Thanks for the Reply..
Plz clarify how to apply strain? is it in terms of stretching or compressing the unit cell?

Title: Re: Strain energy
Post by: zh on May 28, 2013, 01:02

Quote from: jai on May 26, 2013, 20:26

Plz clarify how to apply strain? is it in terms of stretching or compressing the unit cell?

Of course, it is.