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2019
- I. Lopez-Galilea, B. Ruttert, J. He et al. Additive manufacturing of CMSX-4 Ni-base superalloy by selective laser melting: influence of processing parameters and heat treatment. Additive Manufacturing, 30, 100874, (2019)
- N. Wang. Atomistic modelling and simulations of magnetic transition metals. PhD Thesis, Ruhr-Univesität Bochum, (2019)
- A. Ferrari. Atomistic understanding and design of Ti-Ta-based shape memory alloys. PhD Thesis, Ruhr-Universität Bochum, (2019)
- J. Kundin, I. Steinbach. Comparative study of different anisotropy and potential formulations of phase-field models for dendritic solidification. Computational Materials Science, 170, 109197, (2019)
- R. Drautz. Erratum: Atomic cluster expansion for accurate and transferable interatomic potentials. Physical Review B, 100, 249901, (2019)
- S. Katnagallu, L. T. Stephenson, I. Mouton et al. Imaging individual solute atoms at crystalline imperfections in metals. New Journal of Physics, 21, 123020, (2019)
- A. Karami. Mathematical description and numerical estimation of aging behavior of high temperature PCB resins. Master Thesis, Ruhr Universität Bochum, (2019)
- J. Rogal, E. Schneider, M. Tuckerman. Neural-network-based path collective variables for enhanced sampling of phase transformations. Physical Review Letters, 123, 245701, (2019)
- D. Matschkal-Amberger, M. Kolb, S. Neumeier et al. New flat-punch indentation creep testing approach for characterizing the local creep properties at high temperatures. Materials & Design, 183, 108090, (2019)
- A. Ferrari, M. Schröder, Y. Lysogorskiy et al. Phase transitions in titanium with an analytic bond-order potential. Modelling and Simulation in Materials Science and Engineering, 27, 085008, (2019)
- Z. Wang, T. Sun, H. Zhang et al. The interaction between grain boundary and tool geometry in nanocutting of a bi-crystal copper. International Journal of Extreme Manufacturing, 1, 045001, (2019)
- J. Engels. An inverse analysis approach for parameterization of non-local crystal plasticity modeling using sphero-conical nanoindentation. PhD Thesis, Ruhr-Universität Bochum, (2019)
- R. Schiedung. Capillary driven effects in fluids and solids. PhD Thesis, Ruhr-Universität Bochum, (2019)
- C. Sutton, L. M. Ghiringhelli, T. Yamamoto et al. Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials, 5, 111, (2019)
- Y. Ikeda, I. Tanaka, J. Neugebauer et al. Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy. Physical Review Letters, 3, 113603, (2019)
- A. Stamminger, B. Ziebarth, M. Mrovec et al. Ionic conductivity and its dependence on structural disorder in halogenated argyrodites Li6PS5X (X = Br, Cl, I). Chemistry of Materials, 31, 8673-8678, (2019)
- M. Ramaswamy Guru Prasad, N. Vajragupta, A. Hartmaier. Kanapy: a Python package for generating complex synthetic polycrystalline microstructures. Journal of Open Source Software, 4, 1732, (2019)
- B. Schaefer, P. Sonnweber-Ribic, H. Hassan et al. Micromechanical modeling of fatigue crack nucleation around non-metallic inclusions in martensitic high-strength steels. Metals, 9, 1258, (2019)
- M. Hassani, A. Lagogianni, F. Varnik. Probing the degree of heterogeneity within a shear band of a model glass. Physical Review Letters, 123, 195502, (2019)
- S. Menon, G. Díaz Leines, J. Rogal. Pyscal: a Python module for structural analysis of atomic environments. Journal of Open Source Software, 4, 1824, (2019)
- A. Ferrari, A. Paulsen, D. Langenkämper et al. Discovery of omega-free high-temperature Ti-Ta-X shape memory alloys from first principles calculations. Physical Review Materials, 3, 103605, (2019)
- A. Ferrari, A. Paulsen, D. Langenkämper et al. Discovery of ω-free high-temperature Ti-Ta-X shape memory alloys from first-principles calculations. Physical Review Materials, 3, 103605, (2019)
- G. Sutmann. Multi-level load balancing for parallel particle simulations. Particles 2019, 80-92, (2019)
- M. Boeff, H. Hassan, A. Hartmaier. On the numerical modeling of nucleation and growth of microstructurally short cracks in polycrystals under cyclic loading. Journal of Materials Research, 34, 3523-3534, (2019)
- J. Engels, N. Vajragupta, A. Hartmaier. Parameterization of a non-local crystal plasticity model for tempered lath martensite using nanoindentation and inverse method. Frontiers in Materials, 6, 247, (2019)
- B. Schaefer, P. Sonnweber-Ribic, A. Hartmaier. Micromechanical modelling of the influence of strain ratio on fatigue crack initiation in a martensitic steel. Materials, 12, 2852, (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)
- H. Hijar, R. Halver, G. Sutmann. Spontaneous fluctuations in mesoscopic simulations of nematic liquid crystals. Fluctuation and Noise Letters, 18, 1950011, (2019)
- W. Amin, M. Ali, N. Vajragupta et al. Studying grain boundary strengthening by dislocation-based strain gradient crystal plasticity coupled with a multi-phase-field model. Materials, 12, 2977, (2019)
- D. Sangiovanni, J. Klarbring, D. Smirnova et al. Superioniclike diffusion in an elemental crystal: bcc titanium. Physical Review Letters, 123, 105501, (2019)
- Y. Jiang, S. Zomorodpoosh, I. Roslyakova et al. Thermodynamic re-assessment of the binary Cr–Ta system down to 0 K. International Journal of Materials Research, 110, 797-807, (2019)
- C. Wang, M. Ali, S. Gao et al. Combined phase-field crystal plasticity simulation of P- and N-type rafting in Co-based superalloys. Acta Materialia, 175, 21-34, (2019)
- D. Reimann, K. Nidadavolu, H. Hassan et al. Modeling macroscopic material behavior with machine learning algorithms trained by micromechanical simulations. Frontiers in Materials, 6, 181, (2019)
- O. Shchyglo, G. Du, J. Engels et al. Phase-field simulation of martensite microstructure in low-carbon steel. Acta Materialia, 175, 415-425, (2019)
- Z. Wang, H. Zhang, Z. Li et al. Crystal plasticity finite element simulation and experiment investigation of nanoscratching of single crystalline copper. Wear, 430-431, 100-107, (2019)
- A. Biswas, M. R. G. Prasad, N. Vajragupta et al. Influence of microstructural features on the strain hardening behavior of additively manufactured metallic components. Advanced Engineering Materials, 21, 1900275, (2019)
- L. Liu, Z. Xu, D. Tian et al. MD simulation of stress-assisted nanometric cutting mechanism of 3C silicon carbide. Industrial Lubrication and Tribology, 71, 686-691, (2019)
- M. Hassani. Shear banding in amorphous solids: from correlations of local plastic deformation to percolating shear bands, a molecular dynamics study. PhD Thesis, Ruhr-Universität Bochum, (2019)
- A. Sutton, R. Drautz, V. Vitek. Biographical memoirs of fellows of the royal society. David Godfrey Pettifor. 9 March 1945—16 October 2017, 66, 20180038, (2019)
- B. Bocklund, R. Otis, A. Egorov et al. ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: application to Cu–Mg. MRS Communications: Artificial Intelligence Research Letter, 9, 618-627, (2019)
- S. Gao, Z. Yang, M. Grabowski et al. Influence of excess volumes induced by Re and W on dislocation motion and creep in Ni-base single crystal superalloys: a 3D discrete dislocation dynamics study. Metals, 9, 637, (2019)
- M. Uddagiri. Modeling of solidification microstructure to predict CET (columnar to equiaxed transition) in continuously cast steels. Modeling of Solidification Microstructure to Predict CET (Columnar to Equiaxed Transition) in Continuously Cast Steels, 1, 55, (2019)
- H. Sajjad, S. Hanke, Sedat Güler et al. Modelling cyclic behaviour of martensitic steel with J2 plasticity and crystal plasticity. Journal of Materials MDPI, 12, 1767, (2019)
- J. Janssen, S. Surendralal, Y. Lysogorskiy et al. Pyiron: an integrated development environment for computational materials science. Computational Materials Science, 163, 24-36, (2019)
- Y. Schneider, A. Bertram, T. Böhlke. Three-dimensional simulation of local and global behaviour of αFe-Cu composites under large plastic deformation. Technische Mechanik, 33, 34-51, (2019)
- K. Reuther, S. Hubig, I. Steinbach et al. Solute trapping in non-equilibrium solidification: a comparative model study. Materialia, 6, 100256, (2019)
- H. C. Wang, C. Somsen, Y. J. Li et al. Effect of Nb on improving the impact toughness of Mo-containing low-alloyed steels. Journal of Materials Science, 54, 7307–7321, (2019)
- S. Hubig, R. Schiedung, I. Steinbach. Thin interface limit for phase-field models of solidification with local mobility correction. arXiv:1905.02965 [physics], -, 13, (2019)
- J. Jenke. Automated parametrization and validation of simplified models of the interatomic interaction. PhD Thesis, Ruhr-Universität Bochum, (2019)
- J. Kundin, A. Ramazani, U. Prahl et al. Microstructure evolution of binary and multicomponent manganese steels during selective laser melting: phase-field modeling and experimental validation. Metallurgical and Materials Transactions A, 50, 2022-2040, (2019)
- T. Kalfhaus, M. Schneider, B. Ruttert et al. Repair of Ni-based single-crystal superalloys using vacuum plasma spray. Materials and Design, 168, 107656, (2019)
- C. Meid, M. Eggeler, P. Watermeyer et al. Stress-induced formation of TCP phases during high temperature low cycle fatigue loading of the single-crystal Ni-base superalloy ERBO/1. Acta Materialia, 168, 343-352, (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)
- N. Wang, T. Hammerschmidt, J. Rogal et al. Accelerating spin-space sampling by auxiliary spin dynamics and temperature-dependent spin-cluster expansion. Physical Review B, 99, 094402, (2019)
- D. Sergeev, B. H. Reis, M. Ziegner et al. Comprehensive analysis of thermodynamic properties of calcium nitrate. J. Chem. Thermodynamics, 134, 187-194, (2019)
- D. Gaertner, K. Abrahams, J. Kottke et al. Concentration-dependent atomic mobilities in FCC CoCrFeMnNi high-entropy alloys. Acta Materialia, 166, 357-370, (2019)
- J. Park, R. Darvishi Kamachali, S.-D. Kim et al. First evidence for mechanism of inverse ripening from in-situ TEM and phase-field study of δ′ precipitation in an Al-Li alloy. Scientific Reports, 9, 3981, (2019)
- B. J. Schäfer, X. Song, P. Sonnweber-Ribic et al. Micromechanical modelling of the cyclic deformation behavior of martensitic SAE 4150—a comparison of different kinematic hardening models. Metals, 9, 368, (2019)
- B. Schaefer, X. Song, P. Sonnweber-Ribic et al. Micromechanical modelling of the cyclic deformation behavior of martensitic SAE 4150—a comparison of different kinematic hardening models. Metals, 9, 368, (2019)
- P. Hallensleben, F. Scholz, P. Thome et al. On crystal mosaicity in single crystal Ni-based superalloys. Crystals, 9, 149, (2019)
- C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz et al. Optimized parallel simulations of analytic bond-order potentials on hybrid shared/distributed memory with MPI and OpenMP. International Journal of High Performance Computing Applications, 33, 227-241, (2019)
- A. Ferrari, P. Kadletz, T. Chakraborty et al. Reconciling experimental and theoretical data in the structural analysis of Ti-Ta shape memory alloys. Shape Memory and Superelasticity, 5, 6-15, (2019)
- P. Wang, J. Koßmann, U. R. Kattner et al. Thermodynamic assessment of the Co-Ta system. Calphad, 64, 205-212, (2019)
- S. Rooein. Experimental analysis and micromechanical modeling of gas diffusion layers (GDL) for PEM fuel cell application. (2019)
- A. Ferrari, D. Sangiovanni, J. Rogal et al. First-principles characterization of reversible martensitic transformations. Physical Review B, 99, 094107, (2019)
- T. Hammerschmidt, B. Seiser, M. Ford et al. BOPfox program for tight-binding and analytic bond-order potential calculations. Computer Physics Communications, 235, 221-233, (2019)
- X. W. Liu, G. Laplanche, A. Kostka et al. Columnar to equiaxed transition and grain refinement of cast CrCoNi medium-entropy alloy by microalloying with titanium and carbon. Journal of Alloys and Compounds, 775, 1068-1076, (2019)
- M. Afshar, F. Mao, H. Jiang et al. Modelling of differential scanning calorimetry heating curves for precipitation and dissolution in an Al-Mg-Si alloy. Computational Materials Science, 158, 235-242, (2019)
- J. Kundin, A. Ramazani, U. Prahl et al. Phase-field modeling of microstructure evolution of binary and multicomponent alloys during selective laser melting (SLM). TMS 2019 148th Annual Meeting & Exhibition Supplemental Proceedings, -, 301-309, (2019)
- U. Solanki. Influence of the process parameters on melt flow behavior in low pressure sand casting applying numerical and experimental method. (2019)
- D. Qiu, P. Zhao, C. Shen et al. Predicting grain boundary structure and energy in BCC metals by integrated atomistic and phase-field modeling. Acta Materialia, 164, 799-809, (2019)
- N. S. Moghaddam, S. Saedi, A. Amerinatanzi et al. Achieving superelasticity in additively manufactured NiTi in compression without post-process heat treatment. Scientific Reports, 9, 41, (2019)
- R. Drautz. Atomic cluster expansion for accurate and transferable interatomic potentials. Physical Review B, 99, 014104, (2019)
- Z. Wang, J. Zhang, Z. Xu et al. Crystal plasticity finite element modeling and simulation of diamond cutting of polycrystalline copper. Journal of Manufacturing Processes, 38, 187-195, (2019)
- Z. Zhou, S. Sun, L. Zou et al. Enhanced strength and high temperature resistance of 25Cr20Ni ODS austenitic alloy through thermo-mechanical treatment and addition of Mo. Fusion Engineering and Design, 138, 175–182, (2019)
- A. Müller, I. Roslyakova, M. Sprenger et al. MultOpt++: a fast regression-based model for the development of compositions with high robustness against scatter of element concentrations. Modelling and Simulation in Materials Science and Engineering, 27, 024001, (2019)
- E. Mahmoudinezhad Zirdehi, F. Varnik. Non-monotonic effect of additive particle size on the glass transition in polymers. The Journal of Chemical Physics, 150, 024903, (2019)
- C. L. M. Alves, J. Rezende, D. Senk et al. Peritectic phase transformation in the Fe–Mn and Fe–C system utilizing simulations with phase-field method. Journal of Materials Research and Technology, 8, 233-242, (2019)
- C. Bonnekoh, U. Jäntsch, J. Hoffmann et al. The brittle-to-ductile transition in cold rolled tungsten plates: impact of crystallographic texture, grain size and dislocation density on the transition temperature. International Journal of Refractory Metals and Hard Materials, 78, 146-163, (2019)
- Y. Lysogorskiy, T. Hammerschmidt, J. Janssen et al. Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering, 27, 025007, (2019)
- H. Ganesan. Highly parallel molecular dynamics/Monte Carlo coupling towards solutes segregation modeling. PhD Thesis, Ruhr-Universität Bochum, (2019)
- J. Kottke, M. Laurent-Brocq, A. Fareed et al. Tracer diffusion in the Ni-CoCrFeMn system: transition from a dilute solid solution to a high entropy alloy. Scripta Materialia, 159, 94-98, (2019)