22 citations · 75 across the 13 of their papers we have counts for
13 papers
Electrostatic Phenomenology Benchmarks for Machine-Learned Interatomic Potentials in Electrochemistry: Beyond the Energy-Force Metric
Barbara Sumić, Ria Vasdev, Sudheesh Kumar Ethirajan +8
Accurate treatment of long-range interactions in machine learning interatomic potentials (MLIPs) is essential for electrochemical simulations. However, aggregate energy and force e…
User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces
Samuel Mattoso, Jing Yang, Florian Deißenbeck +5
Introducing electric fields into density functional theory (DFT) calculations is essential for understanding electrochemical processes, interfacial phenomena, and the behavior of m…
Computing Solvation Shell Dynamics and Energetics in Electron Transfer Reactions via Molecular Dynamics Simulations
Zhenyu Wang, Mira Todorova, Christoph Freysoldt +1
Marcus theory is fundamental to describing electron transfer reactions and quantifying their rates, effectively representing the energy surface associated with an electron transfer…
Macro-Dipole-Constrainted Learning of Atomic Charges for Accurate Electrostatic Potentials at Electrochemical Interfaces
Jing Yang, Bingxin Li, Samuel Mattoso +3
Large thermal fluctuations of the liquid phase obscure the weak macroscopic electric field that drives electrochemical reactions, rendering the extraction of reliable interfacial c…
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…
Accurate computation of chemical contrast in field ion microscopy
Shalini Bhatt, Shyam Katnagallu, Jörg Neugebauer +1
We present a computational approach to simulate local contrast observed in Field Ion Microscopy (FIM). It is based on density-functional theory utilizing the Tersoff-Hamann approac…
Ab initio vacancy formation energies and kinetics at metal surfaces under high electric field
Shyam Katnagallu, Christoph Freysoldt, Baptiste Gault +1
Recording field ion microscope images under field evaporating conditions and subsequently reconstructing the underlying atomic configuration, called three-dimensional field ion mic…
Construction and analysis of surface phase diagrams to describe segregation and dissolution behavior of Al and Ca in Mg alloys
Jing Yang, K. B. Sravan Kumar, Mira Todorova +1
Segregation and dissolution behavior of Mg alloyed with Ca and Al are studied by performing density functional theory calculations considering an extensive set of surface structure…