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2024
A. Loew, H. Wang, T. Cerqueira et al. Training machine learning interatomic potentials for accurate phonon properties. Machine Learning: Science and Technology, 5, 045019, (2024)
J. Schmidt, T. Cerqueira, A. Romero et al. Improving machine-learning models in materials science through large datasets. Materials Today Physics, 48, 101560, (2024)
S. V. Sevlikar, G. M. Muralikrishna, D. Gaertner et al. Grain boundary diffusion and segregation of Cr in Ni S11(113)[110] bicrystals: Decoding the role of grain boundary defects. Acta Materialia, 278, 120229, (2024)
T. Cerqueira, Y. Fang, I. Errea et al. Searching materials space for hydride superconductors at ambient pressure. Advanced Functional Materials, 34, 2404043, (2024)
D. Nerella, M. Ali, H. Salama et al. Automated workflow for phase‐field simulations: Unveiling the impact of heat‐treatment parameters on bainitic microstructure in steel. Advanced Engineering Materials, n/a, 2400905, (2024)
A. Egorov, A. Kraych, M. Mrovec et al. Core structure of dislocations in ordered ferromagnetic FeCo. Physical Review Materials, 8, 093604, (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)
L. Hsu, F. Wendler, A. Grünebohm. Electric field direction dependence of the electrocaloric effect in BaTiO₃. Physical Review Materials, 8, 094408, (2024)
M. Uddagiri, M. Tegeler, I. Steinbach. Interface stabilization and propagation in phase field models of solidification: resolving the issue of large driving forces. Modelling and Simulation in Materials Science and Engineering, 32, 065034, (2024)
V. Mohles, Y. Jiang, I. Steinbach et al. Microstructure based model for creep of single crystal superalloys in the high temperature and low stress creep regime. Materials Science and Engineering: A, 909, 146780, (2024)
W. Luo, C. Gasper, S. Zhang et al. Non-basal plasticity in the μ-phase at room temperature. Acta Materialia, 277, 120202, (2024)
A. Riyahi khorasgani, M. Younan, I. Steinbach et al. Phase-field modeling of kinetics of diffusive phase transformation in compositionally-graded Ni-based superalloys. Journal of Phase Equilibria and Diffusion, n/a, 1-13, (2024)
M. Evans, J. Bergsma, A. Merkys et al. Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. Digital Discovery, 3, 1509–1533, (2024)
A. Chauniyal, P. Thome, M. Stricker. Employing constrained nonnegative matrix factorization for microstructure segmentation. Microscopy and Microanalysis, 30, 712–723, (2024)
H. Wang, T. Rauch, A. Tellez-Mora et al. Exploring flat-band properties in two-dimensional M3QX7 compounds. Physical Chemistry Chemical Physics, 26, 21558–21567, (2024)
H. Sajjad, T. Chudoba, A. Hartmaier et al. Inverse method to determine parameters for time-dependent and cyclic plastic material behavior from instrumented indentation tests. Materials, 17, 3938, (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)
A. Nammalvar Raja Rajan, M. Krochmal, T. Wegener et al. Micro-macro modeling of tensile behavior of a friction stir welded hybrid joint of AlSi10Mg parts produced by powder bed fusion and casting. Welding in the World, 68, 1693-1705, (2024)
M. Pan, X. Chen, M. He et al. Optimizing fatigue performance in gradient structural steels by manipulating the grain size gradient rate. Materials, 17, 3210, (2024)
R. Shoghi, A. Hartmaier. A machine learning constitutive model for plasticity and strain hardening of polycrystalline metals based on data from micromechanical simulations. Machine Learning: Science and Technology, 5, 025008, (2024)
J. dos Santos, S. Griesemer, N. Dupin et al. Applying the effective bond energy formalism (EBEF) to describe the sigma (σ) phase in the Co-Cr-Ni-Re system. Journal of Phase Equilibria and Diffusion, 45, 330-357, (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)
M. Seifert, T. Rauch, M. Marques et al. Computational prediction and characterization of CuI-based ternary p-type transparent conductors. Journal of Materials Chemistry C, 12, 8320–8333, (2024)
W. Peeters, V. van Lange, A. Belabbes et al. Direct bandgap quantum wells in hexagonal Silicon Germanium. Nature Communications, 15, 5252, (2024)
I. Steinbach, M. Uddagiri, H. Salama et al. Highly complex materials processes as understood by phase-field simulations: Additive manufacturing, bainitic transformation in steel and high-temperature creep of superalloys. MRS Bulletin, 49, 583–593, (2024)
J. Kundin, A. Riyahi khorasgani, R. Schiedung et al. Modeling vacancy-induced porosity in compositionally-graded complex alloys. Acta Materialia, 271, 119905, (2024)
Y. Cheng, G. Wang, Z. Qiu et al. Multi-physics simulation of non-equilibrium solidification in Ti-Nb alloy during selective laser melting. Acta Materialia, 272, 119923, (2024)
J. Jacobs, H. Wang, M. Marques et al. Ruddlesden–Popper oxyfluorides La2Ni1–xCuxO3F2 (0 ≤ x ≤ 1): Impact of the Ni/Cu ratio on the thermal stability and magnetic properties. Inorganic Chemistry, 63, 11317-11324, (2024)
M. Stricker, D. Weygand. A model for physical dislocation transmission through grain boundaries and its implementation in a discrete dislocation dynamics tool. Journal of Materials Science: Materials Theory, 8, 12, (2024)
L. Zhang, M. Stricker. MatNexus: A comprehensive text mining and analysis suite for materials discovery. SoftwareX, 26, 101654, (2024)
H. Salama, M. Ali, O. Shchyglo et al. Phase-field simulation framework for modeling martensite and bainite formation in steel. Computational Materials Science, 241, 113033, (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)
S. Starikov, Petr Grigorev, R. Drautz et al. Large-scale atomistic simulation of diffusion in refractory metals and alloys. Physical Review Materials, 8, 043603, (2024)
A. Nammalvar Raja Rajan, M. Krochmal, T. Wegener et al. Micro-macro modeling of tensile behavior of a friction stir welded hybrid joint of AlSi₁₀Mg parts produced by powder bed fusion and casting. Welding in the World, 68, 1693–1705, (2024)
J. Jacobs, H. Wang, M. Marques et al. Ruddlesden–Popper Oxyfluorides La2Ni1–xCuxO3F2 (0 ≤ x ≤ 1): Impact of the Ni/Cu ratio on the structure. Inorganic Chemistry, 63, 6075–6081, (2024)
S. Kunzmann, T. Hammerschmidt, G. Schierning et al. Ab initio study of transition paths between (meta)stable phases of Nb and Ta-substituted Nb. Physical Review Materials, 8, 033603, (2024)
S. Li, L. Shi, Ji. Chen et al. Effect of hierarchical martensitic microstructures on the ductile-brittle transition behavior of friction stir welded reduced activation ferritic/martensitic steel. Materials Science and Engineering: A, 896, 146324, (2024)
O. Shchyglo, M. Ali, H. Salama. Efficient finite strain elasticity solver for phase-field simulations. npj Computational Materials, 10, 52, (2024)
C. Dethloff, K. Thieme, S. Selle et al. Ni‐alloyed copper iodide thin films: microstructural features and functional performance. physica status solidi (b), 261, 2300492, (2024)
Y. Liang, G. Díaz Leines, R. Drautz et al. Structural transformations driven by local disorder at interfaces. Physical Review Materials, 8, 033402, (2024)
J. Schmidt, A. Hartmaier. A texture-dependent yield criterion. 11th GAMM AG Data Workshop TU Dresden February 06/07, 2024, 18, (2024)
R. Khachaturyan, Y. Yang, S. Teng et al. Microscopic insights on field induced switching and domain wall motion in orthorhombic ferroelectrics. Physical Review Materials, 8, 024403, (2024)
H. Jafarzadeh, O. Shchyglo, I. Steinbach. Multi-phase-field approach to fracture demonstrating the role of solid-solid interface energy on crack propagation. International Journal of Fracture, 245, 75-87, (2024)
R. Namdar, M. Khodsiani, H. Safari et al. Numerical study of convective heat transfer in static arrangements of particles with arbitrary shapes: A monolithic hybrid lattice Boltzmann-finite difference-phase field solver. Particuology, 85, 186-197, (2024)
R. Shoghi, L. Morand, D. Helm et al. Optimizing machine learning yield functions using query-by-committee for support vector classification with a dynamic stopping criterion. Computational Mechanics, 73, 1-20, (2024)
A. Sanna, T. Cerqueira, Y. Fang et al. Prediction of ambient pressure conventional superconductivity above 80 K in hydride compounds. npj Computational Materials, 10, 44, (2024)
M. Khodsiani, R. Namdar, F. Varnik et al. Spatially resolved investigation of flame particle interaction in a two dimensional model packed bed. Particuology, 85, 167-185, (2024)
S. Starikov, P. Grigorev, P. A.T. Olsson. Angular-dependent interatomic potential for large-scale atomistic simulation of W-Mo-Nb ternary alloys. Computational Materials Science, 233, 112734, (2024)
I. Steinbach. Concept of introverted space: is multidimensional, extroverted space an illusion?. Zeitschrift für Naturforschung A, 1, 1-8, (2024)
B. Bian, S. Taheriniya, G. Muralikrishna et al. Coupling of alloy chemistry, diffusion and structure by grain boundary engineering in Ni–Cr–Fe. Acta Materialia, 264, 119602, (2024)
J. Selisko, M. Amsler, T. Hammerschmidt et al. Extending the variational quantum eigensolver to finite temperatures. Quantum Science and Technology, 9, 015026, (2024)
M. Rinaldi, M. Mrovec, A. Bochkarev et al. Non-collinear magnetic atomic cluster expansion for iron. npj Computational Materials, 10, 12, (2024)
A. Subramanyam, J. Jenke, A. Ladines et al. Parametrization protocol and refinement strategies for accurate and transferable analytic bond-order potentials: Application to Re. Physical Review Materials, 8, 013803, (2024)
K. Gao, W. Cui, J. Shi et al. Prediction of high- Tc superconductivity in ternary actinium beryllium hydrides at low pressure. Physical Review B, 109, 014501, (2024)
T. Cerqueira, A. Sanna, M. Marques. Sampling the materials space for conventional superconducting compounds. Advanced Materials, 36, 2307085, (2024)
A. Bezold, J. Vollhüter, N. Karpstein et al. Segregation-induced strength anomalies in complex single-crystalline superalloys. Communications Materials, 5, 8, (2024)