Calculation of Svib from bond stiffness

Alloy Theoretic Automated Toolkit (ATAT)
1

Hi everyone,

I am trying to understand that how vibrational entropy (Svib) can be calculated from bond length vs bond stiffness relationship. What is the equation that can be used to calculate Svib. It will be nice if somebody help me in this regard.

Thanks
Anus Manzoor
Graduate student
University of Wyoming

2

Hi Dr. Van de walle,

At this point, I am still struggling to understand how Svib can be calculated from stretching and bending stiffnesses of the bonds. Could you please give me some hint on how this can be done?

Best regards
Anus Manzoor

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See https://dx.doi.org/10.1103/RevModPhys.74.11 and https://dx.doi.org/10.1103/PhysRevB.67.134103