54 citations · 153 across the 10 of their papers we have counts for
7 papers · 1 filter
Defect energy formalism for CALPHAD thermodynamics of dilute point defects: Theory
Amir M. Orvati Movaffagh, Adetoye Adekoya, Sara Kadkhodaei
The thermodynamics of point defects is crucial for determining the functional properties of materials. Defect stability is typically assessed using grand-canonical defect formation…
Impact of Data Bias on Machine Learning for Crystal Compound Synthesizability Predictions
Ali Davariashtiyani, Busheng Wang, Samad Hajinazar +2
Machine learning models are susceptible to being misled by biases in training data that emphasize incidental correlations over the intended learning task. In this study, we demonst…
Enhancing ab initio diffusion calculations in materials through Gaussian process regression
Seyyedfaridoddin Fattahpour, Sara Kadkhodaei
Saddle point search schemes are widely used to identify the transition state of different processes, like chemical reactions, surface and bulk diffusion, surface adsorption, and ma…
Understanding the role of anharmonic phonons in diffusion of bcc metal
Seyyedfaridodin Fattahpour, Ali Davariashtiyani, Sara Kadkhodaei
Diffusion in high-temperature bcc phase of IIIB-IVB metals such as Zr, Ti, and their alloys is observed to be orders of magnitude higher than bcc metals of group VB-VIB, including…
Phonon-assisted diffusion in bcc phase of titanium and zirconium from first-principles
Sara Kadkhodaei, Ali Davariashtiyani
Diffusion is the underlying mechanism for many complicated materials phenomena, and understanding it is basic to the discovery of novel materials with desired physical and mechanic…
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…
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…