22 citations · 75 across the 13 of their papers we have counts for
6 papers · 1 filter
SPEA -- an analytical thermodynamic model for defect phase diagram
Jing Yang, Ahmed Abdelkawy, Mira Todorova +1
We propose an analytical thermodynamic model for describing defect phase transformations, which we term the statistical phase evaluation approach (SPEA). The SPEA model assumes a B…
First principles approaches and concepts for electrochemical systems
Mira Todorova, Stefan Wippermann, Jörg Neugebauer
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strat…
Dissecting physics of carbon ordering in bcc iron
Sam Waseda, Tilmann Hickel, Julien Morthomas +3
Zener ordering is a phenomenon that octahedral interstitial atoms such as carbon occupy the same sublattice inside bcc matrix such as iron. The original formulation relies on a mea…
Development of an Atomic Cluster Expansion potential for iron and its oxides
Baptiste Bienvenu, Mira Todorova, Jörg Neugebauer +4
The combined structural and electronic complexity of iron oxides poses many challenges to atomistic modeling. To leverage limitations in terms of the accessible length and time sca…
On the origin of univalent Mg ions in solution and their role in anomalous anodic hydrogen evolution
Florian Deißenbeck, Sudarsan Surendralal, Mira Todorova +2
Aqueous metal corrosion is a major economic concern in modern society. A phenomenon that has puzzled generations of scientists in this field is the so-called anomalous hydrogen evo…
Understanding atom probe's analytical performance for iron oxides using correlation histograms and ab initio calculations
Se-Ho Kim, Shalini Bhatt, Daniel K. Schreiber +4
Field evaporation from ionic or covalently bonded materials often leads to the emission of molecular ions. The metastability of these molecular ions, particularly under the influen…