10 citations · 13 across the 3 of their papers we have counts for
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Formation energy profiles of oxygen vacancies at grain boundaries in perovskite-type electroceramics
Daniel Mutter, Cong Tao, Daniel F. Urban +1
Oxygen vacancy formation energies play a major role in the electric field assisted abnormal grain growth of technologically relevant polycrystalline perovskite phases. The underlyi…
Electrostatic treatment of charged interfaces in classical atomistic simulations
Cong Tao, Daniel Mutter, Daniel F. Urban +1
Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point char…
Atomistic calculations of charged point defects at grain boundaries in SrTiO
Cong Tao, Daniel Mutter, Daniel F. Urban +1
Oxygen vacancies have been identified to play an important role in accelerating grain growth in polycrystalline perovskite-oxide ceramics. In order to advance the fundamental under…