QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: sitangshu on October 18, 2013, 04:05

Title: phase transition in complex oxides
Post by: sitangshu on October 18, 2013, 04:05

Hi,

I was wondering if VNL can calculate the phase transition studies in complex oxides?

Regards,
Sitangshu

Title: Re: phase transition in complex oxides
Post by: Nordland on October 18, 2013, 11:03

Depending on how you want to model the phase transition, then it is very plausible.

Title: Re: phase transition in complex oxides
Post by: zh on July 4, 2015, 08:33

When you post a question, it is better to show more information and more specific contents as possible. Others can easily understand what you are asking, and you may quickly get the useful suggestions or help.

The study on the phase transition of a solid is fundamentally not easy, for the problems such phase transition path and the temperature/pressure dependences. The most advanced computational technique developed in literature for the phase transition of a solid may be the metadyamics plus NPT molecular dynamics.  Without the molecular dynamics simulation, the solid state nudged elastic band developed in literature also can be used to study the phase transition of a solid. The simple way: i) do the calculations of  the enthalpies versus volumes of two phases to get the pressure of phase transition, or ii)  Based on the quasiharmonic approxmiation, do the calculations of the Helmholtz free energy versus volumes and temperatures of two phases to get the temperature and pressure of phase transition.