Max-Planck-Institut für Eisenforschung GmbH

Publications of Kavan Khaledi

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Journal Article (1)

Journal Article

Rezaei, S.; Mianroodi, J. R.; Khaledi, K.; Reese, S.: A nonlocal method for modeling interfaces: Numerical simulation of decohesion and sliding at grain boundaries. Computer Methods in Applied Mechanics and Engineering 362, 112836 (2020)

MPG.PuRe

DOI

Scientists

Prof. Dr. Stefan Wippermann

Guest Group Leader +49 211 6792 161 wippermann@...

Dr. Lei Yang

Marc Pander

Related Project

Thermopotentiostats for molecular dynamics

It is very challenging to simulate electron-transfer reactions under potential control within high-level electronic structure theory, e. g. to study electrochemical and electrocatalytic reaction mechanisms. We develop a novel method to sample the canonical NVTΦ or NpTΦ ensemble at constant electrode potential in ab initio molecular dynamics simulations. Our approach is general and can be applied with any standard density-functional simulation package.

Collaborating Group

Interface Spectroscopy

Coupling optical spectroscopy and electrochemical methods, we want to address questions about structure, kinetics, and dynamics at organic/inorganic and liquid/solid interfaces. Further interest is on targeted chemical modification of interfaces. The main current interest is on understanding and decelerating corrosion processes.

Publications of Kavan Khaledi

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