QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Rajib on March 28, 2012, 12:56

Title: Grain boundary
Post by: Rajib on March 28, 2012, 12:56

Dear ATK experts,

Can we model grain boundary with ATK framework?

Regards

Rajib

Title: Re: Grain boundary
Post by: Anders Blom on March 28, 2012, 13:21

Yes, most certainly. See e.g. doi:10.1002/pssb.201046133 (http://dx.doi.org/10.1002/pssb.201046133).

Title: Re: Grain boundary
Post by: Rajib on March 28, 2012, 17:39

Dear Dr Anders,

Many thanks for this information. However, reading through the paper I do not find any description on GB modelling of FCC metals.

Regards,

Rajib

Title: Re: Grain boundary
Post by: Anders Blom on March 28, 2012, 22:22

Did you get the right paper ???

It's called "Simulation of grain boundary effects on electronic transport in metals, and detailed causes of scattering" and they look at Ag and Cu, both fcc...