QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Lim changmin on July 25, 2025, 05:42

Title: Approximating density and volume of unknown amorphous structure
Post by: Lim changmin on July 25, 2025, 05:42

Hello,

I am currently preparing to perform molecular dynamics simulations on an amorphous Ge-Se-Te structure. As a preliminary step, I plan to generate an initial amorphous configuration using Packmol. However, due to the lack of experimental data for the GeSeTe system, I am unable to determine a reliable reference density.

Is there a recommended approach to theoretically estimate the density of such a structure in the absence of experimental measurements?

Thank you in advance.

Title: Re: Approximating density and volume of unknown amorphous structure
Post by: Anders Blom on August 12, 2025, 18:55

Maybe apply an average amorphous-to-crystalline ratio for some other known materials?