404 citations · 1.4k across the 25 of their papers we have counts for
25 papers
Atomistic deformation behavior of single and twin crystalline Cu nanopillars with preexisting dislocations
Won-Seok Ko, Alexander Stukowski, Raheleh Hadian +7
Molecular dynamics simulations are performed to investigate the role of a coherent Σ3 (111) twin boundary on the plastic deformation behavior of Cu nanopillars. Our work reveals th…
Revealing atomic-scale vacancy-solute interaction in nickel
Felipe F. Morgado, Shyam Katnagallu, Christoph Freysoldt +7
Imaging individual vacancies in solids and revealing their interactions with solute atoms remains one of the frontiers in microscopy and microanalysis. Here we study a creep-deform…
Ab-initio investigation of lattice distortions in response to van der Waals interactions in FeSe
Felix Lochner, Ilya M. Eremin, Tilmann Hickel +1
The electronic structure in unconventional superconductors holds a key to understand the momentum-dependent pairing interactions and the resulting superconducting gap function. In…
Dielectric properties of nano-confined water: a canonical thermopotentiostat approach
F. Deißenbeck, C. Freysoldt, M. Todorova +2
We introduce a novel approach to sample the canonical ensemble at constant temperature and applied electric potential. Our approach can be straightforwardly implemented into any de…
Segregation--Assisted Spinodal and Transient Spinodal Phase Separation at Grain Boundaries
Reza Darvishi Kamachali, Alisson Kwiatkowski da Silva, Eunan McEniry +4
Segregation to grain boundaries affects their cohesion, corrosion and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregat…
Ab initio vibrational free energies including anharmonicity for multicomponent alloys
Blazej Grabowski, Yuji Ikeda, Fritz Körmann +4
A density-functional-theory based approach to efficiently compute numerically exact vibrational free energies - including anharmonicity - for chemically complex multicomponent allo…