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2017
T. Chakraborty. Atomistic modelling of phase transitions in Ti-Ta high-temperature shape memory alloys. (2017)
T. Pradhan. Comparison of various interatomic potentials for point-defect migration in transition metals. (2017)
Y. Schneider, W. Wasserbäch, S. Schmauder. Experimental and micro‐macro integrated FE investigation of texture and microstructure evolution in polycrystalline Ag‐SnO₂ metal matrix composites. PAMM, 17, 461–462, (2017)
A. Mishra. First principles calculations on field evaporation from metal surfaces. (2017)
A. Izardar. Investigation of self-diffusion in Mo using classical molecular dynamics simulations. (2017)
K. Gillner, S. Münstermann. Numerically predicted high cycle fatigue properties through representative volume elements of the microstructure. International Journal of Fatigue, 105, 219-234, (2017)
E. Pogorelov, J. Kundin. Programs for the calculation of the spinodal decomposition growth rate and the spinodal gap in nanoparticles. Comp. Mater Sci. Data in Brief, 15, 840-850, (2017)
L. Zhu, B. Grabowski, J. Neugebauer. Efficient approach to compute melting properties fully from ab initio with application to Cu. Physical Review B, 96, 224202, (2017)
M. Tegeler. Massively parallel multiphase field simulations. PhD thesis, (2017)
S. Gao, U. Gogilan, A. Ma et al. Numerically efficient microstructure-based calculation of internal stresses in superalloys. Modelling and Simulation in Materials Science and Engineering, 26, 025001, (2017)
C. Schwarze. Simulation and Investigation of Precipitation in Aluminium Alloys. PhD Thesis, Ruhr-Universität Bochum, (2017)
M. Naderi, M. Peterlechner, S. Divinski et al. The effect of pre-annealing on defects, microstructure and recrystallization of ultra-fine grained Al produced by high-pressure torsion. Materials Science and Engineering A, 708, 171-180, (2017)
N. Vajragupta, H. Hassan, A. Hartmaier. Towards prediction of springback in deep drawing using a micromechanical modeling scheme. Procedia Engineering, 207, 60-65, (2017)
M. Ipekoglu, O. Erbas, H. Hassan. Comparison of deep drawability of AA5754-H22 and AA6061-T6 aluminum alloys for automotive applications. Materials Testing, Materialprüfung, 59, 1003-1008, (2017)
A. Leineweber, T. Hickel, B. Azimi-Manavi et al. Crystal structures of Fe₄C vs. Fe₄N analysed by DFT calculations: Fcc-based interstitial superstructures explored. Acta Materialia, 140, 433-442, (2017)
U. Krupp, A. Giertler, K. Koschella. Microscopic damage evolution during very‐high‐cycle fatigue (VHCF) of tempered martensitic steel. Fatigue and Fracture of Engineering Materials and Structures, 40, 1731-1740, (2017)
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M. J. Yao, E. Welsch, D. Ponge et al. Strengthening and strain hardening mechanisms in a precipitation-hardened high-Mn lightweight steel. Acta Materialia, 140, 258-273, (2017)
D. Alfaouri. Atomistic modeling of interfaces between topologically close-packed and cubic structures. (2017)
M. Boeff, H. Hassan, A. Hartmaier. Micromechanical modeling of fatigue crack initiation in polycrystals. Journal of Materials Research, 32, 4375-4386, (2017)
H. Alvaro Galue, G. Díaz Leines. Origin of spectral band patterns in the cosmic unidentified infrared emission. Physical Review Letters, 119, 171102, (2017)
D. Liu, D. Huang, S. Liu et al. Composition-dependent tracer diffusion coefficients in the B2 Ni–Al–Ti alloy via a combination of radiotracer and diffusion couple techniques. Journal of Alloys and Compounds, 720, 332-339, (2017)
Z. Li, F. Körmann, B. Grabowski et al. Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity. Acta Materialia, 136, 262-270, (2017)
E. Pogorelov, J. Kundin, M. Fleck. Analysis of the dependence of spinodal decomposition in nanoparticles on boundary reaction rate and free energy of mixing. Computational Materials Science, 140, 105-112, (2017)
J. Burow, J. Frenzel, C. Somsen et al. Grain nucleation and growth in deformed NiTi shape memory alloys: An in situ TEM study. Shape Memory and Superelasticity, 3, 347–360, (2017)
N. Vajragupta, S. Ahmed, M. Boeff et al. Micromechanical modeling approach to derive the yield surface for BCC and FCC steels using statistically informed microstructure models and nonlocal crystal plasticity. Physical Mesomechanics, 20, 100-108, (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)
D. Gambino, D. Sangiovanni, B. Alling et al. Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN. Physical Review B, 96, 104306, (2017)
F. Körmann, Y. Ikeda, B. Grabowski et al. Phonon broadening in high entropy alloys. Computational Materials, 3, 36, (2017)
P. Hallensleben, H. Schaar, P. Thome et al. On the evolution of cast microstructures during processing of single crystal Ni-base superalloys using a Bridgman seed technique. Materials & Design, 128, 98-111, (2017)
T. Hammerschmidt, A. Bialon, R. Drautz. Structure map including off-stoichiometric and ternary sp-d-valent compounds. Modelling and Simulation in Materials Science and Engineering, 25, 074002, (2017)
H. Maier, E. Karsten, A. Paulsen et al. Mircrostructural evolution and functional fatigue of a Ti-25Ta high-temperature shape memory alloy. International Journal of Materials Research, 32, 4287-4295, (2017)
Z. B. Wang, S. Divinski, Z. P. Luo et al. Revealing interfacial diffusion kinetics in ultra-fine laminated Ni with low-angle grain boundaries. Materials Research Letters, 5, 577-583, (2017)
M. Kulosa, M. Neumann, M. Boeff et al. A study on microstructural parameters for the characterization of granular porous ceramics using a combination of stochastic and mechanical modeling. International Journal of Applied Mechanics, 09, 1750069, (2017)
A. Marusczyk. Ab-initio modeling of HE-NCM as cathode materials for Lithium-Ion batteries. (2017)
G. Sutmann, H. Ganesan, C. Begau. Cluster formation in stochastic disk systems. AIP Conference Proceedings, 1863, 560089, (2017)
M. Tegeler, A. Monas, O. Shchyglo et al. Effect of microstructure during dendritic solidification on melt flow: A phase-field lattice-Boltzmann study. Proceedings of the 6th Decennial International Conference on Solidification Processing, (2017)
D. Naujoks, Y. M. Eggeler, P. Hallensleben et al. Identification of a ternary μ-phase in the Co-Ti-W system – An advanced correlative thin-film and bulk combinatorial materials investigation. Acta Materialia, 138, 100-110, (2017)
Y. Liang. Nucleation in Ni-Al alloys - an atomistic study. (2017)
A. Marusczyk, J. Albina, T. Hammerschmidt et al. Oxygen activity and peroxide formation as charge compensation mechanisms in Li₂MnO₃. Journal of Materials Chemistry A, 5, 15183-15190, (2017)
A. Giertler, N. Heilemann, B. Dönges et al. Evaluation of three-dimensional microstructural effects on damage evolution during VHCF loading of a duplex stainless steel – Mechanisms of damage evolution and corresponding fatigue life. Proceedings of the International Conference on Very High Cycle Fatigue VHCF7, Dresden, (2017)
E. McEniry, T. Hickel, J. Neugebauer. Hydrogen behaviour at twist {110} grain boundaries in α-Fe. Philosophical Transactions of The Royal Society A, 375, 20160402, (2017)
C. Hüter, J. Neugebauer, G. Boussinot et al. Modelling of grain boundary dynamics using amplitude equations. Continuum Mechanics and Thermodynamics, 29, 895-911, (2017)
R. Schiedung, R. Darvishi Kamachali, I. Steinbach et al. Multi-phase-field model for surface and phase-boundary diffusion. Physical Review E, 96, 012801, (2017)
T. Ungar, J. Frenzel, S. Gollerthan et al. On the competition between the stress-induced formation of martensite and dislocation plasticity during crack propagation in pseudoelastic NiTi shape memory alloys. Journal of Materials Research, 32, 4433-4442, (2017)
M. Vaidya, K. G. Pradeep, B. S. Murty et al. Radioactive isotopes reveal a non sluggish kinetics of grain boundary diffusion in high entropy alloys. Scientific Reports, 7, 12273, (2017)
T. A. Timmerscheidt, P. Dey, D. Bogdanovski et al. The role of κ-carbides as hydrogen traps in high-Mn steels. Metals, 7, 264, (2017)
U. Krupp, A. Giertler, K. Koschella. The significance of microstructure inhomogeneities during VHCF of tempered martensitic steel. Proceedings of the International Conference on Very High Cycle Fatigue VHCF7, Dresden, (2017)
T. Schablitzki, J. Rogal, R. Drautz. A kinetic Monte Carlo approach to diffusion-controlled thermal desorption spectroscopy. Philosophical Transactions of The Royal Society A, 375, 20160404, (2017)
I. Roslyakova. Modeling thermodynamical properties by segmented non-linear regression. PhD Thesis, (2017)
S. Münstermann, J. Lian, B. Wu. Modelling of ductile fracture under non-proportional strain paths. Proceedings of the 14th International Conference on Fracture, Rhodes, 1, (2017)
S. Tumminello, N. Del Negro, C. Carrascal et al. Multiphase characterization of Cu-In-Sn alloys with 17 at.% Cu and comparison with calculated phase equilibria. Journal of Phase Equilibria and Diffusion, 38, 276-287, (2017)
S. Vakili, I. Steinbach, F. Varnik. On the numerical evaluation of local curvature for diffuse interface models of microstructure evolution. Procedia Computer Science, 108, 1852-1862, (2017)
X. Zhang, T. Hickel, J. Rogal et al. Origin of structural modulations in ultrathin Fe films on Cu(001). Physical Review Letters, 118, 236101, (2017)
M. Tegeler, O. Shchyglo, R. Darvishi Kamachali et al. Parallel multiphase field simulations with OpenPhase. Computer Physics Communications, 215, 173 - 187, (2017)
L. Huber, B. Grabowski, M. Militzer et al. Ab initio modelling of solute segregation energies to a general grain boundary. Acta Materialia, 132, 138-148, (2017)
F. Körmann, A. Ruban, M. Sluiter. Long-ranged interactions in bcc NbMoTaW high-entropy alloys. Materials Research Letters, 5, 35-40, (2017)
E. Mahmoudinezhad Zirdehi, A. Marquardt, G. Eggeler et al. Molecular dynamics simulations of entangled polymers: The effect of small molecules on the glass transition temperature. Procedia Computer Science, 108, 265-271, (2017)
C. Freysoldt. On-the-fly parameterization of internal coordinate force constants for quasi-Newton geometry optimization in atomistic calculations. Computational Materials Science, 133, 71-81, (2017)
C. Richter, U. Krupp, M. Zeißig. Plastic effects on high cycle fatigue at the edge of contact of turbine blade fixtures. Proceedings of ASME Turbo Expo 2017: Turbomachinery Technical Conference and Exposition, Charlotte, U.S.A, 7A, V07AT31A008, (2017)
K. Koschella, A. Giertler, U. Krupp. Significance of the microstructure hierarchy on VHCF crack initiation and propagation in tempered martensitic steel. Proceedings of the 14th International Conference on Fracture, Rhodes, 1, (2017)
C. Schwarze, A. Gupta, T. Hickel et al. Phase-field study of ripening and rearrangement of precipitates under chemomechanical coupling. Physical Review B, 95, 174101, (2017)
B. Wu, N. Vajragupta, J. Lian et al. Prediction of plasticity and damage initiation behaviour of C45E + N steel by micromechanical modelling. Materials & Design, 121, 154-166, (2017)
C. Teijeiro Barjas, H. Ganesan, R. Halver et al. Towards a flexible cell-based framework for parallel scale-bridging simulations in materials science: A first case study. Proceedings of the 5th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, Hungary, Paper 24, (2017)
J. Kundin, A. Choudhary. Application of the anisotropic phase-field crystal model to investigate the lattice systems of different anisotropic parameters and orientations. Modelling and Simulation in Materials Science and Engineering, 25, 055004, (2017)
M. Densow. Accessing descriptions for transferability using high-throughput calculations. (2017)
G. Díaz Leines, R. Drautz, J. Rogal. Atomistic insight into the non-classical nucleation mechanism during solidification in Ni. The Journal of Chemical Physics, 146, 154702, (2017)
R. Darvishi Kamachali, C. Schwarze. Inverse ripening and rearrangement of precipitates under chemomechanical coupling. Computational Materials Science, 130, 292-296, (2017)
J. Kundin. Numerical investigation of the recrystallization kinetics by means of the KWC phase-field model with special order parameters. Modelling and Simulation in Materials Science and Engineering, 25, 045008, (2017)
K. Schacht, A. H. Motaman, U. Prahl et al. A unified dislocation density-dependent physical-based constitutive model for cold metal forming. Proceedings of the 20th International ESAFORM Conference on Material Forming: ESAFORM 2017, 1896, 160020, (2017)
X. Zhang, B. Grabowski, F. Körmann et al. Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures. Physical Review B, 95, 165126, (2017)
S. Divinski. Defects and diffusion in ordered compounds. Handbook of Solid State Diffusion: Volume 1, Diffusion Fundamentals and Techniques, 449-517, (2017)
A. Paul, T. Launila, S. Divinski. Defects, driving forces and definitions of diffusion coefficients in solids. Handbook of Solid State Diffusion: Volume 1, Diffusion Fundamentals and Techniques, 1-54, (2017)
G. Laplanche, T. Birk, S. Schneider et al. Effect of temperature and texture on the reorientation of martensite variants in NiTi shape memory alloys. Acta Materialia, 127, 143-152, (2017)
D. Gaertner, G. Wilde, S. Divinski. Grain boundary diffusion and segregation of ⁵⁷Co in high-purity copper: Radiotracer measurements in B and C diffusion regimes. Acta Materialia, 127, 407-415, (2017)
V. Hieronymus-Schmidt, H. Rösner, A. Zaccone et al. Shear banding in metallic glasses described by alignments of Eshelby quadrupoles. Physical Review B, 95, 134111, (2017)
S. Divinski. Tracer diffusion and understanding the atomic mechanisms of diffusion. Handbook of Solid State Diffusion: Volume 1, Diffusion Fundamentals and Techniques, 55-78, (2017)
A. Hartmaier. Vom Atom zum Bauteil und zurück. Physik in unserer Zeit, 48, 190-197, (2017)
S. Gao, M. Fivel, A. Ma et al. 3D discrete dislocation dynamics study of creep behavior in Ni-base single crystal superalloys by a combined dislocation climb and vacancy diffusion model. Journal of the Mechanics and Physics of Solids, 102, 209-223, (2017)
P. Dey, R. Nazarov, B. Dutta et al. Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C κ carbides. Physical Review B, 95, 104108, (2017)
A. Gupta, B. T. Kavakbasi, B. Dutta et al. Low-temperature features in the heat capacity of unary metals and intermetallics for the example of bulk aluminum and Al₃Sc. Physical Review B, 95, 094307, (2017)
A. Ladines, R. Drautz, T. Hammerschmidt. Ab-initio study of C and N point defects in the C14-Fe2Nb phase. Journal of Alloys and Compounds, 693, 1315-1322, (2017)
Y. Buranova, V. Kulitskiy, M. Peterlechner et al. Al₃(Sc,Zr)-based precipitates in Al–Mg alloy: Effect of severe deformation. Acta Materialia, 124, 210-224, (2017)
A. Kwiatkowski da Silva, G. Leyson, M. Kuzmina et al. Confined chemical and structural states at dislocations in Fe–9wt%Mn steels: A correlative TEM-atom probe study combined with multiscale modelling. Acta Materialia, 124, 305-315, (2017)
K. Jahns, M. Landwehr, J. Wübbelmann et al. Modelling of intergranular oxidation by the cellular automata approach. Oxidation of Metals, 87, 285-295, (2017)
J. Görler, I. Lopez-Galilea, L. Mujica et al. Topological phase inversion after long-term thermal exposure of nickel-base superalloys: Experiment and phase-field simulation. Acta Materialia, 124, 151-158, (2017)
Z. Pei, X. Zhang, T. Hickel et al. Atomic structures of twin boundaries in hexagonal close-packed metallic crystals with particular focus on Mg. Computational Materials, 3, 6, (2017)
V. Khalili, J. Khalil-Allafi, J. Frenzel et al. Bioactivity and electrochemical behavior of hydroxyapatite-silicon-multi walled carbon nano-tubes composite coatings synthesized by EPD on NiTi alloys in simulated body fluid. Materials Science and Engineering C, 71, 473-482, (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)
N. Ibrahim, M. Peterlechner, F. Emeis et al. Mechanical alloying via high-pressure torsion of the immiscible Cu₅₀Ta₅₀ system. Materials Science and Engineering A, 685, 19-30, (2017)
A. Wieczorek, J. Frenzel, M. Schmidt et al. Optimizing Ni-Ti-based shape memory alloys for ferroic cooling. Functional Materials Letters, 10, 1740001, (2017)
J. Hiebeler. Recovery and Recrystallization during hot deformation in austenitic steel. PhD Thesis, Ruhr-Universität Bochum, (2017)
T. Wang, J. Carrete, A. Roekeghem et al. Ab initio phonon scattering by dislocations. Physical Review B, 95, 7, (2017)
B. Dongre, T. Wang, G. Madsen. Comparison of the Green–Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity. Modelling and Simulation in Materials Science and Engineering, 25, 8, (2017)
Y. Lin, M. Mrovec, V. Vitek. Development of bond-order potentials for bcc transition metals. Solid State Phenomena, 258, 3-10, (2017)
P.B. Straumal, M. Wegner, D.V. Shangina et al. Diffusion of ⁶³Ni in the severely deformed ultrafine grained Cu-base alloys. Scripta Materialia, 127, 141-145, (2017)
D. Edström, D. Sangiovanni, L. Hultman et al. Effects of incident N atom kinetic energy on TiN/TiN(001) film growth dynamics: A molecular dynamics investigation. Journal of Applied Physics, 121, 025302, (2017)
M. Mikula, M. Truchlý, D. Sangiovanni et al. Experimental and computational studies on toughness enhancement in Ti-Al-Ta-N quaternaries. Journal of Vacuum Science & Technology A, 35, 060602, (2017)
B. Konkena, J. Masa, A. J. Botz et al. Metallic NiPS₃@NiOOH core-shell heterostructures as highly efficient and stable electrocatalyst for the oxygen evolution reaction. ACS Catalysis, 7, 229–237, (2017)
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H. Kobayashi, R. Halver, G. Sutmann et al. Polymer conformations in ionic microgels in the presence of salt: Theoretical and mesoscale simulation results. Polymers, 9, 1-19, (2017)
I. Steinbach. Quantum-phase-field concept of matter: Emergent gravity in the dynamic universe. Zeitschrift fur Naturforschung A, 72, 51–58, (2017)
R. Stern. Thermal effects on electrical and dynamical properties of solids. (2017)
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J. Carrete, B. Vermeersch, A. Katre et al. almaBTE: A solver of the space-time dependent Boltzmann transport equation for phonons in structured materials. Computer Physics Communications, 220, 351-362, (2017)
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