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Home » Institute » Departments & Research Groups » Atomistic Modelling and Simulation » Atomistic Simulation of Structural and Phase Stability » ASPS Publications

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  • D. Alfaouri. Atomistic modeling of interfaces between topologically close-packed and cubic structures. (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)
  • A. Marusczyk. Ab-initio modeling of HE-NCM as cathode materials for Lithium-Ion batteries. (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)
  • 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)
  • M. Densow. Accessing descriptions for transferability using high-throughput calculations. (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)
  • 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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