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2024
O. Sen, R. Janisch. Crack configuration influence on fracture behavior and stress shielding: insights from molecular dynamics simulations. Modelling and Simulation in Materials Science and Engineering, 32, 065033, (2024)
A. Chauniyal, P. Thome, M. Stricker. Employing constrained nonnegative matrix factorization for microstructure segmentation. Microscopy and Microanalysis, 30, 712–723, (2024)
A. Azócar Guzmán, R. Janisch. Effects of mechanical stress, chemical potential, and coverage on hydrogen solubility during hydrogen-enhanced decohesion of ferritic steel grain boundaries: A first-principles study. Physical Review Materials, 8, 073601, (2024)
S. Hamdani, S. Abdeslam, A. Hartmaier et al. Atomistic simulation of the influence of semi-coherent interfaces in the V/Fe bilayer system on plastic deformation during nanoindentation. Modelling and Simulation in Materials Science and Engineering, 32, 045012, (2024)
2023
T. Schmalofski, M. Kroll, H. Dette et al. Towards active learning: A stopping criterion for the sequential sampling of grain boundary degrees of freedom. Materialia, 31, 101865, (2023)
A. Chauniyal, R. Janisch. How coherent and semi-coherent interfaces govern dislocation nucleation in lamellar TiAl alloys. Advanced Engineering Materials, 25, 2300121, (2023)
S. Motahari, A. Chauniyal, R. Janisch. Investigating the microplastic behavior of hierarchical polycrystalline γ-TiAl microstructures. Computational Materials Science, 226, 112197, (2023)
2022
O. Sen. Atomistic simulations of crack-tip interface interactions in TiAl microstructures. Master Thesis, Ruhr-Universität Bochum, (2022)
M. Kroll, T. Schmalofski, H. Dette et al. Efficient prediction of grain boundary energies from atomistic simulations via sequential design. Advanced Theory and Simulations, 5, 2100615, (2022)
A. Neogi, R. Janisch. Unravelling the lamellar size-dependent fracture behavior of fully lamellar intermetallic γ -TiAl. Acta Materialia, 227, 117698, (2022)
A. Azócar Guzmán. Ab initio study of co-segregation effects of H and C at grain boundaries in ferritic steels. PhD Thesis, Ruhr-Universität Bochum, (2022)
2021
A. Chauniyal, G. Dehm, R. Janisch. On the role of pre-existing defects in influencing hardness in nanoscale indentations — insights from atomistic simulations. Journal of Mechanics and Physics of Solids, 154, 104511, (2021)
A. Neogi, H. Askari, N. Abdolrahim. Elastic and plastic deformation behavior of helium nano-bubbled single crystal copper: an atomistic simulation study. Journal of Nuclear Materials, 552, 152988, (2021)
A. Chauniyal. Deformation behavior of lamellar TiAl alloys – an atomistic study. PhD Thesis, Ruhr-Universität Bochum, (2021)
A. Neogi, R. Janisch. Twin-boundary assisted crack tip plasticity and toughening in lamellar γ -TiAl. Acta Materialia, 213, 116924, (2021)
M. Ramaswamy Guru Prasad, A. Neogi, N. Vajragupta et al. Influence of temperature on void collapse in single crystal nickel under hydrostatic compression. Materials, 14, 2369, (2021)
J. Jeon. Crystal structure and mechanical properties of Cr-rich hard phases of type M₇C₃ in Fe-based alloys - simulation and experimental validation. Master Thesis, Ruhr-Universität Bochum, (2021)
J. Wu, Z. Wu, L. Liu et al. MD simulation study on defect evolution and doping efficiency of p-type doping of 3C-SiC by Al ion implantation with subsequent annealing. Journal of Materials Chemistry C, 7, 2258-2275, (2021)
2020
A. Azócar Guzmán, J. Jeon, A. Hartmaier et al. Hydrogen embrittlement at cleavage planes and grain boundaries in bcc iron—revisiting the first-principles cohesive zone model. Materials, 13, 5785, (2020)
A. Chauniyal, R. Janisch. Influence of lattice misfit on the deformation behaviour of α2/γ lamellae in TiAl alloys. Materials Science and Engineering: A, 796, 140053, (2020)
A. Neogi, M. Alam, A. Hartmaier et al. Anisotropic failure behavior of ordered intermetallic TiAl alloys under pure mode-I loading. Modelling and Simulation in Materials Science and Engineering, 28, 065016, (2020)
L. Zhao, M. Alam, J. Zhang et al. Amorphization-governed elasto-plastic deformation under nanoindentation in cubic (3C) silicon carbide. Ceramics International, 46, 12470–12479, (2020)
2019
X. Huang, R. Janisch. Partitioning of interstitial segregants during decohesion: a DFT case study of the Σ3 symmetric tilt grain boundary in ferritic steel. Materials, 12, 2971, (2019)
A. Subramanyam, A. Azócar Guzmán, S. Vincent et al. Ab initio study of the combined effects of alloying elements and H on grain boundary cohesion in ferritic steels. Metals, 9, 291, (2019)
2018
J. Möller, E. Bitzek, R. Janisch et al. Fracture ab initio: A force-based scaling law for atomistically informed continuum models. Journal of Materials Research, 33, 3750 - 3761, (2018)
2017
M. Kanani, A. Hartmaier, R. Janisch. The shear instability energy: A new parameter for materials design?. Modelling and Simulation in Materials Science and Engineering, 25, 075009, (2017)
H. Dette, J. Gösmann, C. Greiff et al. Efficient sampling in materials simulation - Exploring the parameter space of grain boundaries. Acta Materialia, 125, 145-155, (2017)
2016
J. Wang, R. Janisch, G. Madsen et al. First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries. Acta Materialia, 115, 259-268, (2016)
M. Kanani, A. Hartmaier, R. Janisch. Stacking fault based analysis of shear mechanisms at interfaces in lamellar TiAl alloys. Acta Materialia, 106, 208-218, (2016)
S. Sampath, R. Rementeria, X. Huang et al. The role of silicon, vacancies, and strain in carbon distribution in low temperature bainite. Journal of Alloys and Compounds, 673, 289-294, (2016)
X. Pang, R. Janisch, A. Hartmaier. Interplanar potential for tension-shear coupling at grain boundaries derived from ab initio calculations. Modelling and Simulation in Materials Science and Engineering, 24, 015007, (2016)
2015
M. Kanani. Correlation of deformation mechanisms and atomistic structure of interfaces in lamellar TiAl alloys. PhD Thesis, Ruhr-Universität Bochum, (2015)
M. Golam. Investigation of hydrogen trapping in model alloys with and without internal oxide precipitates. Master Thesis, Ruhr-Universität Bochum, (2015)
2014
M. Kanani, A. Hartmaier, R. Janisch. Interface properties in lamellar TiAl microstructures from density functional theory. Intermetallics, 54, 154-163, (2014)
K. Chockalingam, R. Janisch, A. Hartmaier. Coupled atomistic-continuum study of the effects of C atoms at α-Fe dislocation cores. Modelling and Simulation in Materials Science and Engineering, 22, 075007, (2014)
A. Tahir, R. Janisch, A. Hartmaier. Hydrogen embrittlement of a carbon segregated Σ5(310)[001] symmetrical tilt grain boundary in α-Fe. Material Science and Engineering A, 612, 462-467, (2014)
A. Tahir. Development and validation of a scale-bridging method for simulation of intergranular fracture in body-centered cubic metals. PhD Thesis, Ruhr-Universität Bochum, (2014)
2013
A. Tahir, R. Janisch, A. Hartmaier. Ab initio calculation of traction separation laws for a grain boundary in molybdenum with segregated C impurites. Modelling and Simulation in Materials Science and Engineering, 21, 16, (2013)
S. Sampath, R. Janisch. Ab initio prediction of the critical thickness of a precipitate. Journal of Physics: Condensed Matter, 25, 355005, (2013)
V. Ganisetti. Multiscale modelling of the effect of oxygen on structure and cohesion of a symetric tilt grain boundary in molybdenum. Master Thesis, Ruhr-Universität Bochum, (2013)
S. Sampath. Prediction of the critical thickness of a metastable precipate MoCx in bcc Mo - an ab-initio study. PhD Thesis, Ruhr-Universität Bochum, Bochum, (2013)
2012
X. Pang, N. Ahmed, R. Janisch et al. The mechanical shear behavior of Al single crystals and grain boundaries. Journal of Applied Physics, 112, 023503, (2012)
2011
X. Pang, Z.Q. Liu, S.Q. Wang et al. Effects of Bi segregation on the tensile properties of Cu/Cu₃Sn(100) interface. Microelectronics Reliability, 51, 2330-5, (2011)
N. Ahmed, A. Hartmaier. Mechanisms of grain boundary softening and strain-rate sensitivity in deformation of ultrafine-grained metals at high temperatures. Acta Materialia, 59, 4323-4334, (2011)
M. Prechtel, P. Leiva-Ronda, R. Janisch et al. Simulation of fracture in heterogeneous elastic materials with cohesive zone models. International Journal of Fracture, 168, 15-29, (2011)
E. Hristova, R. Janisch, R. Drautz et al. Solubility of carbon in α-iron under volumetric strain and close to the Σ5(310)[001] grain boundary: Comparison of DFT and empirical potential methods. Computational Materials Science, 50, 1088-1096, (2011)
X. Pang, Z.Q. Liu, S.Q. Wang et al. First-principles calculations of doped elements on electromigration of Bi. The Chinese Journal of Nonferrous Metals, 21, 875, (2011)
2010
N. Ahmed, A. Hartmaier. A two-dimensional dislocation dynamics model of the plastic deformation of polycrystalline metals. Journal of the Mechanics and Physics of Solids, 58, 2054-2064, (2010)
R. Janisch, N. Ahmed, A. Hartmaier. Ab initio tensile tests of Al bulk crystals and grain boundaries: universality of mechanical behaviour. Physical Review B, 81, 184108, (2010)
N. Ahmed. Multiscale modeling of deformation of polycrystalline metals. Ph.D. Thesis, Ruhr-Universität Bochum, (2010)
2009
R. Janisch, C. Elsässer. Interstitial impurities at grain boundaries in metals: insight from atomistic calculations. International Journal of Materials Research, 100, 1488-1493, (2009)
A. Böhner, R. Janisch, A. Hartmaier. Ab initio investigation of diamond coatings on steel . Scripta Materialia, 60, 504-507, (2009)