Publikationen

2024

  • D. Thürmer, H.-T. Luu, N. Merkert. Molecular dynamics simulation of shock waves in Fe and Fe–C: Influence of system characteristics. J. Appl. Phys. 135:155901, 2024.
  • I. A. Alhafez, O. R. Deluigi, D. Tramontina, N. Merkert, H. M. Urbassek, E. M. Bringa. Nanoindentation into a bcc high-entropy HfNbTaTiZr alloy – an atomistic study of the effect of short-range order. Sci. Rep. 14:9112, 2024.
  • U. E. A. Fittschen, S. Hampel, T. Schirmer, N. Merkert. Multimodal spectroscopy and molecular dynamic simulations to understand redox-chemistry and compound formation in pyrometallurgical slags: example of manganese oxidation state with respect to lithium recycling. Appl. Spectrosc. Rev., DOI: 10.1080/05704928.2024.2350988, 2024.
  • S. Hampel, I. A. Alhafez, T. Schirmer, N. Merkert, S. Wunderlich, A. Schnickmann, H. Li, M. Fischlschweiger, U. E. A. Fittschen. Engineering Compounds for the Recovery of Critical Elements from Slags: Melt Characteristics of Li5AlO4, LiAlO2, and LiAl5O8. ACS Omega, DOI: 10.1021/acsomega.4c00723, 2024.
  • D. Thürmer, O. R. Deluigi, H. M. Urbassek, E. M. Bringa, N. Merkert. Atomistic Simulations of the Shock and Spall Behavior of the Refractory High-Entropy Alloy HfNbTaTiZr. High Entropy Alloys & Materials, DOI: 10.1007/s44210-024-00042-2, 2024.
  • S. Hampel, I. A. Alhafez, A. Schnickmann, S. Wunderlich, H. Li, M. Fischlschweiger, T. Schirmer, N. Merkert, U. E. A. Fittschen. Experimental and Simulation Studies on the Mn Oxidation State Evolution of a Li2O-MnOx-CaO-SiO2 Slag Analogue. Minerals 14(9):868, 2024.
  • M. Shaban, N. Merkert, A. C. T. van Duin, D. van Duin, A. P. Weber. Advancing DBD Plasma Chemistry: Insights into reactive nitrogen species (RNS) such as NO2, N2O5, and N2O Optimization and Species Reactivity through Experiments and Molecular Dynamics Simulations. Environ. Sci. Technol. 58(36): 16087, DOI: 10.1021/acs.est.4c04894, 2024.
  • S. Chakrabarty, D. A. De Abreu, I. A. Alhafez, O. Fabrichnaya, N. Merkert, A. Schnickmann, T. Schirmer, U. E. A. Fittschen, M. Fischlschweiger, Kinetics of γ-LiAlO2 Formation out of Li2O-Al2O3 Melt—A Molecular Dynamics-Informed Non-Equilibrium Thermodynamic Study. Solids 5:561, DOI: 10.3390/solids5040038, 2024.

2023

  • S. Raumel, K. Barienti, H.-T. Luu, N. Merkert, F. Dencker, F.  Nürnberger, H.J. Maier, M. C. Wurz. Characterization of the tribologically relevant cover layers formed on copper in oxygen and oxygen-free conditions. Friction,  DOI: 10.1007/s40544-022-0695-5, 2023.
  • I. Alabd Alhafez, M. Kopnarski, H.M. Urbassek. Multiple Scratching: An Atomistic Study. Tribol Lett 71: 46, 2023.
  • I. Alabd Alhafez, M. Kopnarski, H. M. Urbassek. Scratching a soft layer above a hard substrate. Philosophical Magazine, https://doi.org/10.1080/14786435.2023.2212983, 2023.
  • G.S. Dutta, D. Meiners, N. Merkert. A Study of Free-Form Shape Rationalization Using Biomimicry as Inspiration. Polymers 15:2466, 2023.
  • A. Demirci, D. Steinberger, M. Stricker, N. Merkert, D. Weygand und S. Sandfeld. Statistical analysis of discrete dislocation dynamics simulations: initial structures, cross-slip and microstructure evolutions. MSMSE 31:075003, 2023
  • L. Hahn, S. A. Blaue, P. Höhn, N. Merkert, P. Klein. Open Educational Resources für den Hochschulbereich. In PhyDid B, Didaktik der Physik, Beiträge zur virtuellen DPG-Frühjahrstagung. Ed: H. Grötzebauch, S. Heinicke, 2023
  • I. A.Alhafez,  O.R. Deluigi, D. Tramontina, C. J. Ruestes, E. M. Bringa, H. M. Urbassek. Simulated nanoindentation into single-phase fcc FexNi1-x alloys predicts maximum hardness for equiatomic stoichiometry. Sci Rep. 13(1):9806, 2023

2022

  • D. Thürmer, S. Zhao, O. R. Deluigi, C. Stan, I. A. Alhafez, H. M. Urbassek, M. A. Meyers, E. M.Bringa, N. Gunkelmann. Exceptionally high spallation strength for a high-entropy alloy demonstrated by experiments and simulations. J. Alloys Compd. 895:162567, 2022.
  • D. Thürmer, N. Gunkelmann. Shock-induced spallation in a nanocrystalline high-entropy alloy: An atomistic study. J. Appl. Phys. 131:065902, 2022.
  • H.-T. Luu, S. Raumel, F. Dencker, M. Wurz und N. Merkert. Nanoindentation in alumina coated Al: Molecular dynamics simulations and experiments. Surf. Coat. Tech. 437:128342, 2022
  • S. Homann, H.-T. Luu und N. Merkert. Molecular dynamics simulations of the machining of oxidized and deoxidized titanium work pieces. Results Surf. Interfaces 9:100085, 2022

2021

  • H. Song, N. Gunkelmann, G. Po und S. Sandfeld. Data-mining of dislocation microstructures: concepts for coarse-graining of internal energies. MSMSE 29:035005, 2021.
  • H.-T. Luu, S.-L. Dang, T.-V. Hoang und N. Gunkelmann. Molecular dynamics simulation of nanoindentation in Al and Fe: On the influence of system characteristics. Appl. Surf. Science 551:149221, 2021.
  • A. Plack, M. Bierwirth, A.P. Weber und N. Gunkelmann. Experimental and atomistic study of high speed collisions of gold nanoparticles with a gold substrate: Validation of interatomic potentials. J. Aerosol Sci. 159:105846, 2021.

2020

  • Y. Rosandi, H.-T. Luu, H. M. Urbassek und N. Gunkelmann. Molecular Dynamics Simulations of the Mechanical Behavior of Alumina Coated Aluminum Nanowires under Tension and Compression. RSC Advances, 10: 1435, 2020.
  • N. Gunkelmann und M. Merkert. Improved energy minimization of iron carbon systems: On the influence of positioning interstitial atoms. MSMSE 28(4):045005, 2020.
  • H.-J. Stromberg, N. Gunkelmann und A. Lohrengel. A Novel Approach to Multiscale MD/FE Simulations of Frictional Contacts. In: Simulation Science, Second International Workshop, SimScience 2019: Communications in Computer and Information Science (CCIS), 1199: 153. Springer, Cham, 2020.
  • H.-T. Luu, R. J. Ravelo, M. Rudolph, E. M. Bringa, T. C. Germann, D. Rafaja und N. Gunkelmann. Shock-induced plasticity in nanocrystalline iron: Large-scale molecular dynamics simulations. Phys. Rev. B 102:020102(R), 2020.
  • K. C. Le, S. L. Dang, H.-T. Luu und N. Gunkelmann. Thermodynamic dislocation theory: Application to bcc-crystals. MSMSE 29(1): 015003, 2020

2019

  • P. Umstätter, N. Gunkelmann, C. P. Dullemond und H. M. Urbassek. Shedding of dust rims in chondrule collisions in the protoplanetary disk. MNRAS, 483:4398, 2019.
  • N. Gunkelmann, D. Serero, A. Glielmo, M. Montaine, M. Heckel und T. Pöschel. Stochastic Nature of Particle Collisions and its Impact on Granular Material Properties. In Particles in Contact - Micro Mechanics, Micro Process Dynamics and Particle Collective. Ed: S. Antonyuk, Springer International Publishing, 2019
  • H.-T. Luu und N. Gunkelmann. Pressure-induced phase transformations in Fe-C: Molecular dynamics approach. Comput. Mater. Sci., 162:295, 2019.
  • F. Lançon, N. Gunkelmann, D. Caliste und J.-L. Rouvière. Incommensurate grain
    boundary in silicon and the silver-ratio sequence. Phys. Rev. B. 100:115307, 2019.
  • H.-T. Luu, R. G. A. Veiga und N. Gunkelmann. Atomistic Study of the Role of Defects on α →ε Phase Transformations in Iron under Hydrostatic Compression. Metals 9(10):1040, 2019.

2018

  • N. Gunkelmann, E. M. Bringa und Y. Rosandi. Molecular Dynamics Simulations of Aluminium Foams under Tension: Influence of Oxidation. J. Phys. Chem. C, 122:26243, 2018.

2017

  • N. Gunkelmann, A. Kataoka, C. P. Dullemond und H. M. Urbassek. Low-velocity collisions of chondrules: How a thin dust cover helps enhance the sticking probability. Astron. Astrophys., 599:L4, 2017.
  • N. Gunkelmann, I. A. Alhafez, D. Steinberger, H. M. Urbassek und S. Sandfeld. Nanoscratching of iron: A novel approach to characterize dislocation microstructures. Comput. Mater. Sci., 135:181, 2017.