Publications

Siegfried Schmauder, and I. Schäfer. (Hrsg.): Multiscale Materials Modeling - Approaches to Full Multiscaling. Angewandte Chemie International Edition, 3Walter de Gruyter GmbH, 2016. [PUMA: 2016 sfb716 sfb716-b sfb716-b2 visus:schmausd]

Stephen Hocker, D. Rapp, and Siegfried Schmauder. Molecular dynamics simulations of strengthening due to silver precipitates in copper matrix. Physica Status Solidi B, (254)52017. [PUMA: 2017 sfb716 sfb716-b sfb716-b2 visus:hockersn visus:schmausd] URL

S. Sajadi, Stephen Hocker, A. Mora, Peter Binkele, J. Seeger, and Siegfried Schmauder. Precipitation in a copper matrix modeled by ab initio calculations and atomistic kinetic Monte Carlo simulations. Physica Status Solidi B, (254)42017. [PUMA: 2017 sfb716 sfb716-b sfb716-b2 visus:binkelpr visus:hockersn visus:schmausd] URL

Siegfried Schmauder, and I. Schäfer. (Hrsg.): Multiscale Materials Modeling - Approaches to Full Multiscaling. Angewandte Chemie International Edition, 3Walter de Gruyter GmbH, 2016. [PUMA: sfb716-b2 sfb716 visus:schmausd vis(us) sfb716-b from:mueller 2016]

Stephen Hocker, D. Rapp, and Siegfried Schmauder. Molecular dynamics simulations of strengthening due to silver precipitates in copper matrix. Physica Status Solidi B, (254)52017. [PUMA: sfb716-b2 sfb716 visus:hockersn visus:schmausd vis(us) sfb716-b from:mueller 2017] URL

S. Sajadi, Stephen Hocker, A. Mora, Peter Binkele, J. Seeger, and Siegfried Schmauder. Precipitation in a copper matrix modeled by ab initio calculations and atomistic kinetic Monte Carlo simulations. Physica Status Solidi B, (254)42017. [PUMA: sfb716-b2 sfb716 visus:hockersn visus:schmausd vis(us) sfb716-b from:mueller 2017 visus:binkelpr] URL

Svetlana E. Kulkova, Alexander V. Bakulin, S. S. Kulkov, Stephen Hocker, and Siegfried Schmauder. Influence of interstitial impurities on the Griffith work in Ti-based alloys. Physica Scripta, (90)940102015. [PUMA: 2015 sfb716 sfb716-b sfb716-b2 visus:hockersn visus:schmausd] URL

Alexander V. Bakulin, T. I. Spiridonova, Svetlana E. Kulkova, Stephen Hocker, and Siegfried Schmauder. Hydrogen diffusion in doped and undoped alpha-Ti: An ab-initio investigation. International Journal of Hydrogen Energy, (41)2016. [PUMA: 2016 sfb716 sfb716-b sfb716-b2 visus:hockersn visus:schmausd] URL

Stephen Hocker, Martin Hummel, Peter Binkele, Hansjörg Lipp, and Siegfried Schmauder. Molecular dynamics simulations of tensile tests of Ni- Cu- Mg- and Ti-alloyed aluminium nanopolycrystals. Computational Materials Science, (116)2016. [PUMA: 2016 sfb716 sfb716-b sfb716-b2 visus:binkelpr visus:hockersn visus:hummelmn visus:schmausd] URL

Svetlana E. Kulkova, Alexander V. Bakulin, S. S. Kulkov, Stephen Hocker, and Siegfried Schmauder. Influence of interstitial impurities on the Griffith work in Ti-based alloys. Physica Scripta, (90)940102015. [PUMA: sfb716-b2 sfb716 visus:hockersn visus:schmausd vis(us) sfb716-b 2015 from:mueller] URL

Alexander V. Bakulin, T. I. Spiridonova, Svetlana E. Kulkova, Stephen Hocker, and Siegfried Schmauder. Hydrogen diffusion in doped and undoped alpha-Ti: An ab-initio investigation. International Journal of Hydrogen Energy, (41)2016. [PUMA: sfb716-b2 sfb716 visus:hockersn visus:schmausd vis(us) sfb716-b from:mueller 2016] URL

Stephen Hocker, Martin Hummel, Peter Binkele, Hansjörg Lipp, and Siegfried Schmauder. Molecular dynamics simulations of tensile tests of Ni- Cu- Mg- and Ti-alloyed aluminium nanopolycrystals. Computational Materials Science, (116)2016. [PUMA: sfb716-b2 visus:hummelmn sfb716 visus:hockersn visus:schmausd vis(us) sfb716-b from:mueller 2016 visus:binkelpr] URL

Felipe Fávaro de Oliveira, S. Ali Momenzadeh, Denis Antonov, Jochen Scharpf, Christian Osterkamp, Boris Naydenov, Fedor Jelezko, Andrej Denisenko, and Jörg Wrachtrup. Toward Optimized Surface δ-Profiles of Nitrogen-Vacancy Centers Activated by Helium Irradiation in Diamond. Nano Lett., 2016. [PUMA: 2016 sfb716 sfb716-b sfb716-b6 visus:antonods visus:wrachtjg] URL

Felipe Fávaro de Oliveira, S. Ali Momenzadeh, Denis Antonov, Jochen Scharpf, Christian Osterkamp, Boris Naydenov, Fedor Jelezko, Andrej Denisenko, and Jörg Wrachtrup. Toward Optimized Surface δ-Profiles of Nitrogen-Vacancy Centers Activated by Helium Irradiation in Diamond. Nano Lett., 2016. [PUMA: sfb716 visus:wrachtjg visus:antonods vis(us) sfb716-b from:mueller 2016 sfb716-b6] URL

Rudolf Hilfer, and Andreas Lemmer. Differential volumetry for random porous media. Transport in Porous Media, 2014. [PUMA: 2014 sfb716 sfb716-b sfb716-b3 visus:hilferrf visus:lemmeras]

Rudolf Hilfer, and Andreas Lemmer. Differential volumetry for random porous media. Transport in Porous Media, 2014. [PUMA: visus:lemmeras visus:hilferrf sfb716 vis(us) sfb716-b from:mueller 2014 sfb716-b3]

Andreas Lemmer, and Rudolf Hilfer. Parallel domain decomposition method with non-blocking communication for flow in porous media. Journal of Computational Physics, 2013. [PUMA: 2013 sfb716 sfb716-b sfb716-b3 visus:hilferrf visus:lemmeras]

Rudolf Hilfer, and Thomas Zauner. High precision synthetic computed tomography of reconstructed porous media. Phys.Rev.E, (84)2011. [PUMA: 2011 sfb716 sfb716-b sfb716-b3 visus:hilferrf visus:zaunerts]

F. Doster, and Rudolf Hilfer. A comparison between simulation and expriment for hysteretic phenomena during two phase immiscible displacement. Water Resources Research, (50)2014. [PUMA: 2014 sfb716 sfb716-b sfb716-b3 visus:hilferrf]

F. Doster, and Rudolf Hilfer. Generalized Buckley-Leverett theory for two phase flow in porous media. New Journal of Physics, (13)2011. [PUMA: 2011 sfb716 sfb716-b sfb716-b3 visus:hilferrf]

Andreas Lemmer, and Rudolf Hilfer. Parallel domain decomposition method with non-blocking communication for flow in porous media. Journal of Computational Physics, 2013. [PUMA: visus:lemmeras visus:hilferrf sfb716 vis(us) sfb716-b from:mueller 2013 sfb716-b3]

Rudolf Hilfer, and Thomas Zauner. High precision synthetic computed tomography of reconstructed porous media. Phys.Rev.E, (84)2011. [PUMA: visus:hilferrf sfb716 vis(us) sfb716-b visus:zaunerts 2011 from:mueller sfb716-b3]

F. Doster, and Rudolf Hilfer. A comparison between simulation and expriment for hysteretic phenomena during two phase immiscible displacement. Water Resources Research, (50)2014. [PUMA: visus:hilferrf sfb716 vis(us) sfb716-b from:mueller 2014 sfb716-b3]

F. Doster, and Rudolf Hilfer. Generalized Buckley-Leverett theory for two phase flow in porous media. New Journal of Physics, (13)2011. [PUMA: visus:hilferrf sfb716 vis(us) sfb716-b 2011 from:mueller sfb716-b3]

A. Gali, Maria Fyta, and E. Kaxiras. Ab initio supercell calculations on nitrogen-vacancy center in diamond: Electronic structure and hyperfine tensors. Phys. Rev. B, 2008. [PUMA: 2008 sfb716 sfb716-b sfb716-b6 visus:fytama] URL

O. A. Shenderova, I. I. Vlasov, S. Turner, G. Van Tendeloo, S. B. Orlinskii, A.A. Shiryaev, A. A. Khomich, S. N. Sulyanov, F. Jelezko, and Jörg Wrachtrup. Nitrogen Control in Nanodiamond Produced by Detonation Shock-Wave-Assisted Synthesis. 2011. [PUMA: 2011 sfb716 sfb716-b sfb716-b6 visus:wrachtjg] URL

B. Grotz, M. V. Hauf, M. Dankerl, B. Naydenov, S. Pezzagna, J. Meijer, F. Jelezko, Jörg Wrachtrup, M. Stutzmann, F. Reinhard, and J. A. Garrido. Charge state manipulation of qubits in diamond. Nat. Commun., 2012. [PUMA: 2012 sfb716 sfb716-b sfb716-b6 visus:wrachtjg] URL

Maria Fyta. Nitrogen-Vacancy Centers and Dopants in Ultrathin Diamond Films: Electronic Structure. J. Phys. Chem. C, (117)23762013. [PUMA: 2013 sfb716 sfb716-b sfb716-b6 visus:fytama] URL

J. Havlik, V. Petrakova, I. Rehor, V. Petrak, M. Gulka, J. Stursa, J. Kucka, J. Ralis, T. Rendler, S.-Y. Lee, R. Reuter, Jörg Wrachtrup, M. Ledvina, M. Nesladek, and p. Cigler. Boosting nanodiamond fluorescence: towards development of brighter probes. Nanoscale, 2013. [PUMA: 2013 sfb716 sfb716-b sfb716-b6 visus:wrachtjg] URL

P. Siyushev, H. Pinto, M. Vörös, A. Gali, F. Jelezko, and Jörg Wrachtrup. Optically Controlled Switching of the Charge State of a Single Nitrogen-Vacancy Center in Diamond at Cryogenic Temperatures. Phys. Rev. Lett., 2013. [PUMA: 2013 sfb716 sfb716-b sfb716-b6 visus:wrachtjg] URL

A. Gali, Maria Fyta, and E. Kaxiras. Ab initio supercell calculations on nitrogen-vacancy center in diamond: Electronic structure and hyperfine tensors. Phys. Rev. B, 2008. [PUMA: 2008 sfb716 visus:fytama vis(us) sfb716-b from:mueller sfb716-b6] URL

O. A. Shenderova, I. I. Vlasov, S. Turner, G. Van Tendeloo, S. B. Orlinskii, A.A. Shiryaev, A. A. Khomich, S. N. Sulyanov, F. Jelezko, and Jörg Wrachtrup. Nitrogen Control in Nanodiamond Produced by Detonation Shock-Wave-Assisted Synthesis. 2011. [PUMA: sfb716 visus:wrachtjg vis(us) sfb716-b 2011 from:mueller sfb716-b6] URL

B. Grotz, M. V. Hauf, M. Dankerl, B. Naydenov, S. Pezzagna, J. Meijer, F. Jelezko, Jörg Wrachtrup, M. Stutzmann, F. Reinhard, and J. A. Garrido. Charge state manipulation of qubits in diamond. Nat. Commun., 2012. [PUMA: sfb716 visus:wrachtjg vis(us) sfb716-b from:mueller 2012 sfb716-b6] URL

Maria Fyta. Nitrogen-Vacancy Centers and Dopants in Ultrathin Diamond Films: Electronic Structure. J. Phys. Chem. C, (117)23762013. [PUMA: sfb716 visus:fytama vis(us) sfb716-b from:mueller 2013 sfb716-b6] URL

J. Havlik, V. Petrakova, I. Rehor, V. Petrak, M. Gulka, J. Stursa, J. Kucka, J. Ralis, T. Rendler, S.-Y. Lee, R. Reuter, Jörg Wrachtrup, M. Ledvina, M. Nesladek, and p. Cigler. Boosting nanodiamond fluorescence: towards development of brighter probes. Nanoscale, 2013. [PUMA: sfb716 visus:wrachtjg vis(us) sfb716-b from:mueller 2013 sfb716-b6] URL

P. Siyushev, H. Pinto, M. Vörös, A. Gali, F. Jelezko, and Jörg Wrachtrup. Optically Controlled Switching of the Charge State of a Single Nitrogen-Vacancy Center in Diamond at Cryogenic Temperatures. Phys. Rev. Lett., 2013. [PUMA: sfb716 visus:wrachtjg vis(us) sfb716-b from:mueller 2013 sfb716-b6] URL

Denis Antonov, Timo Häußermann, Andrew Aird, Johannes Roth, Hans-Rainer Trebin, C. Müller, L. McGuinness, F. Jelezko, T. Yamamoto, J. Isoya, S. Pezzagna, J. Meijer, and Jörg Wrachtrup. Statistical investigations on nitrogen vacancy center creation. Appl. Phys. Lett., 2014. [PUMA: 2014 sfb716 sfb716-b sfb716-b6 visus:airdaw visus:antonods visus:rothjs visus:trebinhr visus:wrachtjg] URL

I. I. Vlasov, A.A. Shiryaev, T. Rendler, S. Steinert, S.-Y. Lee, Denis Antonov, M. Vörös, F. Jelezko, A.V. Fisenko, L. F. Semjonova, J. Biskupek, U. Kaiser, O. I. Lebedev, I. Sildos, P. R. Hemmer, V. I. Konov, A. Gali, and Jörg Wrachtrup. Molecular-sized fluorescent nanodiamonds. Nat. Nano, 2014. [PUMA: 2014 sfb716 sfb716-b sfb716-b6 visus:antonods visus:wrachtjg] URL

Denis Antonov, Timo Häußermann, Andrew Aird, Johannes Roth, Hans-Rainer Trebin, C. Müller, L. McGuinness, F. Jelezko, T. Yamamoto, J. Isoya, S. Pezzagna, J. Meijer, and Jörg Wrachtrup. Statistical investigations on nitrogen vacancy center creation. Appl. Phys. Lett., 2014. [PUMA: visus:airdaw visus:wrachtjg visus:antonods sfb716-b sfb716-b6 visus:trebinhr sfb716 visus:rothjs vis(us) from:mueller 2014] URL

I. I. Vlasov, A.A. Shiryaev, T. Rendler, S. Steinert, S.-Y. Lee, Denis Antonov, M. Vörös, F. Jelezko, A.V. Fisenko, L. F. Semjonova, J. Biskupek, U. Kaiser, O. I. Lebedev, I. Sildos, P. R. Hemmer, V. I. Konov, A. Gali, and Jörg Wrachtrup. Molecular-sized fluorescent nanodiamonds. Nat. Nano, 2014. [PUMA: sfb716 visus:wrachtjg visus:antonods vis(us) sfb716-b from:mueller 2014 sfb716-b6] URL

Timo Häußermann. Numerical simulations on stability and dynamics of defects in diamond. 2012. [PUMA: 2012 sfb716 sfb716-b sfb716-b6]

Timo Häußermann. Numerical simulations on stability and dynamics of defects in diamond. 2012. [PUMA: sfb716 sfb716-b from:mueller 2012 sfb716-b6]

Svetlana E. Kulkova, Alexander V. Bakulin, E. Chulkov, Stephen Hocker, and Siegfried Schmauder. First-principles study of the hydrogen absorption at Σ5 symmetrical tilt grain boundary in B2-TiFe alloy. International Journal of Hydrogen Energy, (37)2012. [PUMA: 2012 sfb716 sfb716-b sfb716-b2 visus:hockersn visus:schmausd] URL

Svetlana E. Kulkova, Stephen Hocker, Siegfried Schmauder, Alexander V. Bakulin, and S. S. Kulkov. Hydrogen Sorption in Titanium Alloys with a Symmetric Σ5(310) Tilt Grain Boundary and a (310) Surface. Journal of Experimental and Theoretical Physics, (115)32012. [PUMA: 2012 sfb716 sfb716-b sfb716-b2 visus:hockersn visus:schmausd] URL

Svetlana E. Kulkova, Alexander V. Bakulin, Stephen Hocker, Siegfried Schmauder, and E. Chulkov. Theoretical Study of Adhesion at the Metal–Zirconium Dioxide Interfaces. Technical Physics, (58)32013. [PUMA: 2013 sfb716 sfb716-b sfb716-b2 visus:hockersn visus:schmausd] URL

Stephen Hocker, Siegfried Schmauder, Alexander V. Bakulin, and Svetlana E. Kulkova. Ab initio investigation of tensile strengths of metal(111)/-Al2O3(0001) interfaces. Philosophical Magazine, (94)2014. [PUMA: 2014 sfb716 sfb716-b sfb716-b2 visus:hockersn visus:schmausd] URL

Svetlana E. Kulkova, Alexander V. Bakulin, E. Chulkov, Stephen Hocker, and Siegfried Schmauder. First-principles study of the hydrogen absorption at Σ5 symmetrical tilt grain boundary in B2-TiFe alloy. International Journal of Hydrogen Energy, (37)2012. [PUMA: sfb716-b2 sfb716 visus:hockersn visus:schmausd vis(us) sfb716-b from:mueller 2012] URL

Svetlana E. Kulkova, Stephen Hocker, Siegfried Schmauder, Alexander V. Bakulin, and S. S. Kulkov. Hydrogen Sorption in Titanium Alloys with a Symmetric Σ5(310) Tilt Grain Boundary and a (310) Surface. Journal of Experimental and Theoretical Physics, (115)32012. [PUMA: sfb716-b2 sfb716 visus:hockersn visus:schmausd vis(us) sfb716-b from:mueller 2012] URL

Svetlana E. Kulkova, Alexander V. Bakulin, Stephen Hocker, Siegfried Schmauder, and E. Chulkov. Theoretical Study of Adhesion at the Metal–Zirconium Dioxide Interfaces. Technical Physics, (58)32013. [PUMA: sfb716-b2 sfb716 visus:hockersn visus:schmausd vis(us) sfb716-b from:mueller 2013] URL

Stephen Hocker, Siegfried Schmauder, Alexander V. Bakulin, and Svetlana E. Kulkova. Ab initio investigation of tensile strengths of metal(111)/-Al2O3(0001) interfaces. Philosophical Magazine, (94)2014. [PUMA: sfb716-b2 sfb716 visus:hockersn visus:schmausd vis(us) sfb716-b from:mueller 2014] URL

Stephen Hocker, Peter Binkele, and Siegfried Schmauder. Precipitation in α -Fe based Fe-Cu-Ni-Mn-alloys: behaviour of Ni and Mn modelled by ab initio and kinetic Monte Carlo simulations. Applied Physics A, (115)2014. [PUMA: 2014 sfb716 sfb716-b sfb716-b2 sfb716-b7 visus:binkelpr visus:hockersn visus:schmausd] URL

David Molnar, Peter Binkele, Stephen Hocker, and Siegfried Schmauder. Atomistic multiscale simulations on the anisotropic tensile behaviour of copper-alloyed α-iron at different states of thermal ageing. Philosophical Magazine, (92)2012. [PUMA: 2012 sfb716 sfb716-b sfb716-b2 sfb716-b7 visus:binkelpr visus:hockersn visus:schmausd] URL

Željko Božić, Siegfried Schmauder, Marijo Mlikota, and Martin Hummel. Fatigue Crack Growth Modelling in Welded Stiffened Panels under Cyclic Tension (ID: M15-018). ICF13 Bejing, 2013. [PUMA: 2013 sfb716 sfb716-b sfb716-b7 visus:hummelmn visus:schmausd]

Constantin Böhm. Molekulardynamik-Simulationen an nanoporösem Eisen zur Evaluierung des Einflusses der Porosität auf die mechanische Belastbarkeit. 2013. [PUMA: 2013 sfb716 sfb716-b sfb716-b7]

Constantin Böhm. Molekulardynamik-Simulationen an nanoporösem Eisen zur Evaluierung des Einflusses der Porosität auf die mechanische Belastbarkeit. 2013. [PUMA: sfb716 sfb716-b from:mueller sfb716-b7 2013]

Eugen Eisfeld. Numerische Modellierung der Nanoindentation an Fe/ Cu/ Ni. 2013. [PUMA: 2013 sfb716 sfb716-b sfb716-b7]

Eugen Eisfeld. Numerische Modellierung der Nanoindentation an Fe/ Cu/ Ni. 2013. [PUMA: sfb716 sfb716-b from:mueller sfb716-b7 2013]

Nooreldin Metwally Moussa. Molecular Dynamics Simulations of the Nanoindentation and Nanoscratching of Aluminum and Aluminum based Alloys. 2012. [PUMA: 2012 sfb716 sfb716-b sfb716-b7]

Nooreldin Metwally Moussa. Molecular Dynamics Simulations of the Nanoindentation and Nanoscratching of Aluminum and Aluminum based Alloys. 2012. [PUMA: sfb716 sfb716-b from:mueller sfb716-b7 2012]

Stephen Hocker, Peter Binkele, and Siegfried Schmauder. Precipitation in α -Fe based Fe-Cu-Ni-Mn-alloys: behaviour of Ni and Mn modelled by ab initio and kinetic Monte Carlo simulations. Applied Physics A, (115)2014. [PUMA: sfb716-b2 sfb716 visus:hockersn visus:schmausd vis(us) sfb716-b from:mueller 2014 sfb716-b7 visus:binkelpr] URL

David Molnar, Peter Binkele, Stephen Hocker, and Siegfried Schmauder. Atomistic multiscale simulations on the anisotropic tensile behaviour of copper-alloyed α-iron at different states of thermal ageing. Philosophical Magazine, (92)2012. [PUMA: sfb716-b2 sfb716 visus:hockersn visus:schmausd vis(us) sfb716-b from:mueller sfb716-b7 2012 visus:binkelpr] URL

Željko Božić, Siegfried Schmauder, Marijo Mlikota, and Martin Hummel. Fatigue Crack Growth Modelling in Welded Stiffened Panels under Cyclic Tension (ID: M15-018). ICF13 Bejing, 2013. [PUMA: visus:hummelmn sfb716 visus:schmausd vis(us) sfb716-b from:mueller sfb716-b7 2013]