42 citations · 114 across the 9 of their papers we have counts for
6 papers · 1 filter
Atomic mechanisms of self-diffusion in amorphous silicon
Matthias Posselt, Hartmut Bracht, Mahdi Ghorbani-Asl +1
Based on recent calculations of the self-diffusion (SD) coefficient in amorphous silicon (a-Si) by classical Molecular Dynamics simulation [M. Posselt, H. Bracht, and D. Radić, J.…
Dissolution of donor-vacancy clusters in heavily doped n-type germanium
Slawomir Prucnal, Maciej O. Liedke, Xiaoshuang Wang +17
The n-type doping of Ge is a self-limiting process due to the formation of vacancy-donor complexes (DnV with n <= 4) that deactivate the donors. This work unambiguously demonstrate…
Influence of phonon and electron excitations on the free energy of defect clusters in solids: A first-principles study
M. Posselt, D. Murali, M. Schiwarth
Although many processes of nanostructure evolution in solids occur at elevated temperatures, basic data obtained from ground state energetics are used in the modeling of these phen…
First-principles calculation of defect free energies: General aspects illustrated in the case of bcc-Fe
D. Murali, M. Posselt, M. Schiwarth
The first-principles calculation of contributions of phonon and electron excitations to free formation, binding, and migration energies of defects is illustrated in the case of bcc…
Energetics, structure, and composition of nanoclusters in Oxide Dispersion Strengthened Fe-Cr alloys
M. Posselt, D. Murali, B. K. Panigrahi
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied…
Vibrational contribution to the thermodynamics of nanosized precipitates: vacancy-copper clusters in bcc-Fe
M. Talati, M. Posselt, G. Bonny +2
Within the harmonic approximation, the effects of lattice vibration on the thermodynamics of nano-sized coherent clusters in bcc-Fe consisting of vacancies and/or copper are invest…