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2023
- A. Riyahi khorasgani, J. Kundin, S. Divinski et al. Carbon effect on thermo-kinetics of Co-Cr-Fe-Mn-Ni high entropy alloys: A computational study validated by interdiffusion experiments. Acta Materialia, 261, 119358, (2023)
- R. Hildebrandt, M. Seifert, J. George et al. Determination of acoustic phonon anharmonicities via second-order Raman scattering in CuI. New Journal of Physics, 25, 123022, (2023)
- S. Starikov, A. Abbass, R. Drautz et al. Disordering complexion transition of grain boundaries in bcc metals: Insights from atomistic simulations. Acta Materialia, 261, 119399, (2023)
- E. Ibrahim, Y. Lysogorskiy, M. Mrovec et al. Atomic cluster expansion for a general-purpose interatomic potential of magnesium. Physical Review Materials, 7, 113801, (2023)
- S. Starikov, V. Jamebozorgi, D. Smirnova et al. Atomistic simulations of pipe diffusion in bcc transition metals. Acta Materialia, 260, 119294, (2023)
- M. Uddagiri, P. Antala, O. Shchyglo et al. Dendrite operating state in directional solidification of AlCu binary system: numerical benchmark test with the OpenPhase software. Physica Scripta, 98, 115014, (2023)
- L. Huo, R. Schiedung, H. Li et al. Multi-phase field modeling and simulation of magnetically driven grain boundary migration in SmCo polycrystals. Journal of Physics D: Applied Physics, 56, 465003, (2023)
- A. N. Ladines, R. Drautz, T. Hammerschmidt. Off-stoichiometric softening and polytypic transformations in the plastic deformation of the C14 Fe2Nb Laves phase. Acta Materialia, 260, 119326, (2023)
- H. Falk, S. Eckner, M. Seifert et al. Peculiar bond length dependence in (Ag,Cu)GaSe2 alloys and its impact on the bandgap bowing. APL Materials, 11, 111105, (2023)
- H. Wang, A. Huran, M. Marques et al. Two-dimensional noble metal chalcogenides in the frustrated snub-square lattice. The Journal of Physical Chemistry Letters, 14, 9969-9977, (2023)
- D. Smirnova, S. Starikov. Atomistic study of hydrogen diffusion in presence of defects in bcc and fcc iron. Computational Materials Science, 230, 112433, (2023)
- M. Uddagiri, O. Shchyglo, I. Steinbach et al. Solidification of the Ni-based superalloy CMSX-4 simulated with full complexity in 3-dimensions. Progress in Additive Manufacturing, 8, 1, (2023)
- A. Demirci, D. Steinberger, M. Stricker et al. Statistical analysis of discrete dislocation dynamics simulations: initial structures, cross-slip and microstructure evolution. Modelling and Simulation in Materials Science and Engineering, 31, 075003, (2023)
- J. Schmidt, A. Hartmaier. A new texture descriptor for data-driven constitutive modeling of anisotropic plasticity. Journal of Materials Science, 58, 14029–14050, (2023)
- J. Reislöhner, X. Chen, D. Kim et al. Dynamical Franz-Keldysh effect in diamond in the deep ultraviolet probed by transient absorption and dispersion spectroscopy using a miniature beamline. Physical Review Letters, 131, 136902, (2023)
- M. Scheidgen, S. Brückner, S. Brockhauser et al. FAIR research data with NOMAD: FAIRmat’s distributed, schema-based research-data infrastructure to harmonize RDM in materials science. Proceedings of the Conference on Research Data Infrastructure, 1, 1-6, (2023)
- A. Mansour, L. Rotheray, K. Helbig et al. FAIRmat guide to writing data management plans: a practical guide for the condensed-matter physics and materials-science communities. Proceedings of the Conference on Research Data Infrastructure, 1, 1-4, (2023)
- S. Lehtola, M. Marques. Reproducibility of density functional approximations: How new functionals should be reported. The Journal of Chemical Physics, 159, 114116, (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)
- Y. Liang, M. Mrovec, Y. Lysogorskiy et al. Atomic cluster expansion for Pt-Rh catalysts: From ab initio to the simulation of nanoclusters in few steps. Journal of Materials Research, 01, 11, (2023)
- M. Qamar, M. Mrovec, Y. Lysogorskiy et al. Atomic cluster expansion for quantum-accurate large-scale simulations of carbon. Journal of Chemical Theory and Computation, 19, 5151–5167, (2023)
- M. Moaddeli, M. Kanani, A. Grünebohm. Electronic and structural properties of mixed-cation hybrid perovskites studied using an efficient spin–orbit included DFT-1/2 approach. Physical Chemistry Chemical Physics, 25, 25511–25525, (2023)
- L. Duc Pham, P. Sattler, M. Marques et al. Homogeneous electron liquid in arbitrary dimensions beyond the random phase approximation. New Journal of Physics, 25, 083040, (2023)
- T. Neeraj, C. Velten, G. Janiga et al. Modeling gas flows in packed beds with the Lattice Boltzmann method: Validation against experiments. Flow, Turbulence and Combustion, 111, 463-491, (2023)
- N. Hoffmann, T. Cerqueira, P. Borlido et al. Searching for ductile superconducting Heusler X2YZ compounds. npj Computational Materials, 9, 138, (2023)
- Y. Schneider, V. Guski, A. Sahin et al. Investigation of auxetic structural deformation behavior of PBAT polymers using process and finite element simulation. Polymers, 15, 3142, (2023)
- A. Grünebohm, A. Hütten, A. E. Böhmer et al. A unifying perspective of common motifs that occur across disparate classes of materials harboring displacive phase transitions. Advanced Energy Materials, tbc, 2300754, (2023)
- J. Schmidt, N. Hoffmann, H.-C. Weng et al. Machine-learning-assisted determination of the global zero-temperature phase diagram of materials. Advanced Materials, 35, 2210788, (2023)
- M. Zheng, C. Zhao, X. Yan et al. Metal particle composite hardening in Ba0.85Ca0.15Ti0.90Zr0.10O3 piezoceramics. Advanced Functional Materials, tbc, 2301356, (2023)
- A. Nammalvar Raja Rajan, M. Krochmal, M. Shahmardani et al. Micromechanical modeling of the low-cycle fatigue behavior of additively manufactured AlSi10Mg. Materials Science and Engineering: A, 2023, 145232, (2023)
- M. Azadi Tinat, M. Uddagiri, I. Steinbach et al. Numerical simulations to predict the melt pool dynamics and heat transfer during single-track laser melting of Ni-based superalloy (CMSX-4). Metals, 13, 1091, (2023)
- G. Eshlaghi, G. Egels, S. Benito et al. Three-dimensional microstructure reconstruction for two-phase materials from three orthogonal surface maps. Frontiers in Materials, 10, 1-17, (2023)
- S. Shanmugam, M. Peterlechner, M. Iskandar et al. Coherent twin-oriented Al3Sc-based precipitates in Al matrix. Scripta Materialia, 229, 115351, (2023)
- M. Shahmardani Firouzjah, R. Logvinov, T. Babinský et al. Experimental assessment and micromechanical modeling of additively manufactured austenitic steels under cyclic loading. Advanced Engineering Materials, 25, 2300103, (2023)
- A. Grünebohm, S. Teng, M. Marathe. Influence of domain walls and defects on the electrocaloric effect. Journal of Physics: Energy, 5, 034010, (2023)
- J. Kundin, I. Steinbach, S. Chakraborty. Phase-field simulation of texture evolution in magmatic rocks. JGR Solid Earth, 128, 1-19, (2023)
- H. Parida, J. Kundin, C. Alves. Study of the peritectic phase transformation kinetics with elastic effect in the Fe–C system by quantitative phase-field modeling. Computational Materials Science, 224, 112160, (2023)
- Y. Lysogorskiy, A. Bochkarev, M. Mrovec et al. Active learning strategies for atomic cluster expansion models. Physical Review Materials, 7, 043801, (2023)
- S. Starikov, D. Smirnova. Details of structure transformations in pure uranium and U-Mo alloys: insights from classical atomistic simulation. Journal of Nuclear Materials, 576, 154265, (2023)
- A. Chauniyal, R. Janisch. How coherent and semi-coherent interfaces govern dislocation nucleation in lamellar TiAl alloys. Advanced Engineering Materials, -, 2300121, (2023)
- S. Motahari, A. Chauniyal, R. Janisch. Investigating the microplastic behavior of hierarchical polycrystalline γ-TiAl microstructures. Computational Materials Science, 226, 112197, (2023)
- A. Egorov, A. Subramanyam, Z. Yuan et al. Magnetic bond-order potential for iron-cobalt alloys. Physical Review Materials, 7, 044403, (2023)
- M. Uddagiri, O. Shchyglo, I. Steinbach et al. Phase-field study of the history-effect of remelted microstructures on nucleation during additive manufacturing of Ni-based superalloys. Metallurgical and Materials Transactions A, 54, 18, (2023)
- Y. Jiang, M. Ali, I. Roslyakova et al. 3D phase-field simulations to machine-learn 3D information from 2D micrographs. Modelling and Simulation in Materials Science and Engineering, 31, 035005, (2023)
- M. Ali, O. Shchyglo, M. Stricker et al. Coherency loss marking the onset of degradation in high temperature creep of superalloys: phase-field simulation coupled to strain gradient crystal plasticity. Computational Materials Science, 220, 112069, (2023)
- M. Younan. Effect of composition on high temperature creep of ERBO Ni-based superalloys. Master Thesis, Ruhr-Univerisität Bochum, (2023)
- N. Wang, T. Hammerschmidt, T. Hickel et al. Influence of spin fluctuations on structural phase transitions of iron. Physical Review B, 107, 104108, (2023)
- E. Krüger, M. Seifert, V. Gottschalch et al. Optical properties of AgxCu1–xI alloy thin films. AIP Advances, 13, 035117, (2023)
- N. Qi. Preparation and characterization of polymer membranes doped with ionic liquids for fuel cells. Master Thesis, Ruhr-Univerisität Bochum, (2023)
- S. Benito, G. Egels, A. Hartmaier et al. Statistical characterization of segregation-driven inhomogeneities in metallic microstructures employing fast first-order variograms. Materials Today Communications, 34, 105016, (2023)
- F. Pütz, N. Fehlemann, V. Göksu et al. A data driven computational microstructure analysis on the influence of martensite banding on damage in DP-steels. Computational Materials Science, 218, 111903, (2023)
- A. Biswas, D. Kurtulan, T. Ngeru et al. Mechanical behavior of austenitic steel under multi-axial cyclic loading. Materials, 16, 1367, (2023)
- V. Nanayakkara. Numerical simulation of laser powder bed fusion additive manufacturing process of multicomponent Ni-based super alloys. Master Thesis, Ruhr-Universität Bochum, (2023)
- L. Zhao, J. Zhang, J. Zhang et al. Numerical simulation of materials-oriented ultra-precision diamond cutting: review and outlook. International Journal of Extreme Manufacturing, 5, 022001, (2023)
- N. Ölcer. Ab initio simulation of solid solutions of BaTiO3: the role of Ti substitution. Master Thesis, Ruhr-Universität Bochum, (2023)
- J. Hufert, A. Grebhardt, Y. Schneider et al. Deformation behavior of 3D printed auxetic structures of thermoplastic polymers: PLA, PBAT, and blends. Polymers, 15, 389, (2023)
- M. Shahmardani Firouzjah, A. Hartmaier. Microstructure-sensitive crystal plasticity modeling for austenitic steel and nickel-based superalloy under isothermal fatigue loading. Metallurgical and Materials Transactions A, Jan 2023, 1-12, (2023)
- P. Huang. Molecular dynamic simulations of Si surfaces and growth. Master Thesis, Ruhr-Univerisität Bochum, (2023)
- M. Bruns. Simulating and characterizing cryogenic thermal cycling of a model glass former via molecular dynamics simulations. PhD Thesis, Ruhr Universität Bochum, (2023)
- D. Gaertner, J. Kundin, I. Steinbach et al. Tracer diffusion under a concentration gradient: a pathway for a consistent development of mobility databases in multicomponent alloys. Journal of Alloys and Compounds, 930, 167301, (2023)