54 citations · 54 across the 1 of their papers we have counts for
2 papers
cond-mat.mtrl-sci2018
A simple local expression for the prefactor in transition state theory
Sara Kadkhodaei, Axel van de Walle
We present a simple and accurate computational technique to determine the frequency prefactor in harmonic transition state theory without necessitating full phonon density of state…
cond-mat.mtrl-sci2017★ 54 cited
Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium
Sara Kadkhodaei, Qi-Jun Hong, Axel van de Walle
The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape…