Publications of Jörg Neugebauer

Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies. Nothing is Perfect 2015, Ascona, Switzerland (2015)

Dutta, B.; Körmann, F.; Hickel, T.; Ghosh, S.; Sanyal, B.; Neugebauer, J.: The itinerant coherent potential approximation for phonons: role of fluctuations for systems with magnetic disorder. TMS 2015, Orlando, FL, USA (2015)

Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: CALPHAD assessments using T > 0K ab initio data: From quasiharmonic to local anharmonic approximation. CALPHAD 2015, Loano, Italy (2015)

Vatti, A. K.; Todorova, M.; Neugebauer, J.: Formation Energy of Zn-ions in water: An ab initio molecular dynamics study. ICMR Workshop - Advances in oxide materials: Preparation, properties, performance, University of California, Santa Barbara, CA, USA (2014)

Grabowski, B.; Korbmacher, D.; Glensk, A.; Duff, A.; Hickel, T.; Neugebauer, J.: Ab initio description of dynamically unstable systems from zero Kelvin up to the melting point. CALPHAD 2014, Changsha, China (2014)

Dey, P.; Nazarov, R.; Dutta, B.; Friák, M.; Hickel, T.; Neugebauer, J.: Ab-initio based prediction of magnetism in Fe–Mn–Al–C kappa-carbide precipitates in steels. ADIS Workshop , Ringberg, Germany (2014)

Dey, P.; Nazarov, R.; Friák, M.; Hickel, T.; Neugebauer, J.: Ab-initio based study of kappa-carbides in Fe-based alloys. Asia Sweden meeting on understanding functional materials from lattice dynamics (ASMFLD) conference, Indian Institute of technology Guwahati, Guwahati, India (2014)

Dey, P.; Nazarov, R.; Friák, M.; Hickel, T.; Neugebauer, J.: Ab-initio understanding of interaction of kappa-carbide with hydrogen in steels. ICAMS Science Days , Bochum, Germany (2014)

Dutta, B.; Hickel, T.; Neugebauer, J.: Intra-martensitic transitions in Ni–Mn–Ga magnetic shape memory alloys: First-principles study. International Conference on Martensitic Transformations 2014 (ICOMAT 2014), Bilbao, Spain (2014)

Dutta, B.; Hickel, T.; Neugebauer, J.: Intra-martensitic transitions in Ni–Mn–Ga magnetic shape memory alloys: A first-principles study. ADIS 2014, Ringberg, Germany (2014)

Dutta, B.; Körmann, F.; Hickel, T.; Ghosh, S.; Sanyal, B.; Neugebauer, J.: Lattice dynamics in systems with magnetic disorder: Role of fluctuations investigated with the itinerant coherent potential approximation. ADIS 2014, Ringberg, Germany (2014)

Dutta, B.; Hickel, T.; Neugebauer, J.; Hütten, A.: Ab-initio investigation of layered alloys: a roadmap for improved magneto-caloric effect. EUROMAT 2013, Sevilla, Spain (2013)

Sandlöbes, S.; Wang, F.; Friák, M.; Raabe, D.; Pei, Z.; Zhu, L.-F.; Zaefferer, S.; Neugebauer, J.: Design of ductile Mg alloys by combining ab initio and experimental methods. Euromat 2013, Sevilla, Spain (2013)

Duff, A.; Lymperakis, L.; Neugebauer, J.: Limits of Indium Incorporation on In1-xGaxN {0001} III- and N-Polar Surfaces: An Ab Initio Approach. 10th International Conference on Nitride Semiconductors, Washigton DC, USA (2013)

Chen, L.; Zhu, L.-F.; Friák, M.; Ma, D.; Race, C. P.; Bhogireddy, V. S. P. K.; Spatschek, R.; Svendsen, B.; Raabe, D.; Neugebauer, J.: Atomistic and inverse-analytical modeling of elastic properties of coherent nano-phases. GDRi CNRS MECANO General Meeting on the Mechanics of Nano-Objects, MPIE, Düsseldorf, Germany (2013)

Dutta, B.; Hickel, T.; Neugebauer, J.: Ab-initio based prediction of chemical trends for phase transitions in magnetic shape memory alloys. Computation meets Experiment: KKR Green functions for calculations of spectroscopic, transport and magnetic properties, Department of Physics, University of Warwick, Warwick, Coventry, UK (2013)

Todorova, M.; Neugebauer, J.: Electrochemical Pourbaix phase diagrams from ab initio calculations. XLII CALPHAD Conference, San Sebastian, Spain (2013)

Cheng, S.-T.; Todorova, M.; Neugebauer, J.: Interactions of oxidizing species with the Mg(0001) surface: The role of electrostatic contributions. Connecting electrochemical and water simulations: Status and future challenges, Ringberg, Germany (2013)

Todorova, M.; Neugebauer, J.: Extending the concept of semiconductor defect chemistry to electrochemistry. Connecting electrochemical and water simulations: Status and future challenges, Ringberg, Germany (2013)

Bleskov, I.; Sandlöbes, S.; Hickel, T.; Neugebauer, J.: Stacking Faults in fcc Iron: The Influence of Magnetism. DPG spring meeting 2013, Regensburg, Germany (2013)