QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: pshinyeong on November 26, 2023, 13:55

Title: How is Defect Diffusivity Calculated with calculateDiffusivity method?
Post by: pshinyeong on November 26, 2023, 13:55

Hello,

In the manual for DefectDiffusivity class in https://docs.quantumatk.com/manual/Types/DefectDiffusionRates/DefectDiffusionRates.html

Does calculateDiffusivity method use Harmonic Transition State Theory to calculate the diffusivity of defects?

Title: Re: How is Defect Diffusivity Calculated with calculateDiffusivity method?
Post by: Anders Blom on December 1, 2023, 20:54

Yes, HTST is part of the calculation for the transition rates.

Title: Re: How is Defect Diffusivity Calculated with calculateDiffusivity method?
Post by: pshinyeong on April 11, 2024, 15:03

Thank you for your response.

In that case, is the calculatediffusivity method proceed to adaptive kinetic monte carlo? or does it only calculate the diffusivity of diffusion between the specified initial and final state.
If it's the latter, is there an equation or specific link to the document describing how defectdiffusivity is calculated?

Thank you,
Shinyeong

Title: Re: How is Defect Diffusivity Calculated with calculateDiffusivity method?
Post by: Anders Blom on April 12, 2024, 23:51

https://docs.quantumatk.com/manual/technicalnotes/charged_point_defects/charged_point_defects.html#diffusivity-of-defects