Neitzel-Grieshammer, Steffen Paul
First principles approach for promising oxide ion conducting AB Ga 3 O 7 melilite structures
Physical chemistry, chemical physics, 25, 7028-7031 (2023)
[DOI: 10.1039/D2CP05978A]

Schultze, Tim Konrad; Schütt, Judith; Knappe, Marisa; Neitzel-Grieshammer, Steffen Paul
Theoretical Modeling of Oxide Ion Conductivity in Doped LaSrGa 3 O 7 Melilites
The journal of physical chemistry / C, 126, 21375-21380 (2022)
[DOI: 10.1021/acs.jpcc.2c05768]

Schütt, Judith; Pescher, Fiona; Neitzel-Grieshammer, Steffen Paul
The origin of high Na+ ion conductivity in Na1+xZr2SixP3−xO12 NASICON materials
Physical chemistry, chemical physics : PCCP, 24, 22154-22167 (2022)
[DOI: 10.1039/D2CP03621E]

Momenzadeh, Leila; Neitzel-Grieshammer, Steffen Paul; Belova, Irina V.; Murch, Graeme E.
An overview of thermotransport in fluorite-related ionic oxides
Zeitschrift für physikalische Chemie, 236, 1103-1124 (2021)
[DOI: 10.1515/zpch-2021-3107]

Neitzel-Grieshammer, Steffen Paul; Belova, Irina V.; Murch, Graeme E.
Thermodiffusion and ion transport in doped ceria by molecular dynamics simulations
Acta materialia, 210, 116802 (2021)
[DOI: 10.1016/j.actamat.2021.116802]

Harrington, George F.; Kim, Sunho; Sasaki, Kazunari; Tuller, Harry L.; Neitzel-Grieshammer, Steffen Paul
Strain-modified ionic conductivity in rare-earth substituted ceria : effects of migration direction, barriers, and defect-interactions
Journal of materials chemistry / A, 9, 8630-8643 (2021)
[DOI: 10.1039/d0ta12150a]

Neitzel-Grieshammer, Steffen Paul
The effect of defect interactions on the reduction of doped ceria
Physical chemistry, chemical physics : PCCP, 23, 10321-10325 (2021)
[DOI: 10.1039/d1cp00925g]

Eisele, Sebastian; Draber, Fabian Michael; Neitzel-Grieshammer, Steffen Paul
The effect of ionic defect interactions on the hydration of yttrium-doped barium zirconate
Physical chemistry, chemical physics : PCCP, 23, 4882-4891 (2021)
[DOI: 10.1039/D0CP06587K]

Hein, Philipp Andreas; Grope, Benjamin O. H.; Köttgen, Julius Rütger; Neitzel-Grieshammer, Steffen Paul; Martin, Manfred (Editor)
Kinetic Monte Carlo simulations of ionic conductivity in oxygen ion conductors
Materials chemistry and physics, 257, 123767 (2020)
[DOI: 10.1016/j.matchemphys.2020.123767]

Köttgen, Julius Rütger; Neitzel-Grieshammer, Steffen Paul; Dück, Gerald; Ulbrich, Gregor; Lerch, Martin; Martin, Manfred
Ab initio and experimental oxygen ion conductivities in Sm-Zr and Gd-Zr co-doped ceria
Solid state ionics, 355, 115422 (2020)
[DOI: 10.1016/j.ssi.2020.115422]

Neitzel-Grieshammer, Steffen Paul; Momenzadeh, Leila; Belova, Irina V.; Murch, Graeme E.
Ionic and thermal conductivity of pure and doped ceria by molecular dynamics
Solid state ionics, 355, 115424 (2020)
[DOI: 10.1016/j.ssi.2020.115424]

Eisele, Sebastian; Neitzel-Grieshammer, Steffen Paul
MOCASSIN : Metropolis and kinetic Monte Carlo for solid electrolytes
Journal of computational chemistry, 41, 2663-2677 (2020)
[DOI: 10.1002/jcc.26418]

Schütt, Judith; Schultze, Tim K.; Neitzel-Grieshammer, Steffen Paul
Oxygen Ion Migration and Conductivity in LaSrGa 3 O 7 Melilites from First Principles
Chemistry of materials, 32, 4442-4450 (2020)
[DOI: 10.1021/acs.chemmater.9b04599]

Draber, Fabian Michael; Ader, Christiane; Arnold, John P.; Eisele, Sebastian; Neitzel-Grieshammer, Steffen Paul; Yamaguchi, Shu; Martin, Manfred
Nanoscale percolation in doped BaZrO3 for high proton mobility
Nature materials, 19, 338-346 (2019)
[DOI: 10.1038/s41563-019-0561-7]

Arjmandi, Hamid R.; Grieshammer, Steffen Paul
Defect formation and migration in Nasicon Li 1+x Al x Ti 2−x (PO 4 ) 3
Physical chemistry, chemical physics : PCCP, 21, 24232-24238 (2019)
[DOI: 10.1039/C9CP04792A]

Schultze, Tim K.; Arnold, John P.; Grieshammer, Steffen Paul
Ab Initio Investigation of Migration Mechanisms in La Apatites
ACS applied energy materials, 2, 4708-4717 (2019)
[DOI: 10.1021/acsaem.9b00226]

Choi, Hyung Jong; Bae, Kiho; Grieshammer, Steffen Paul; Han, Gwon Deok; Park, Suk Won; Kim, Jun Woo; Jang, Dong Young; Koo, Junmo; Son, Ji-Won; Martin, Manfred; Shim, Joon Hyung
Surface Tuning of Solid Oxide Fuel Cell Cathode by Atomic Layer Deposition
Advanced energy materials, 8, 1802506 (2018)
[DOI: 10.1002/aenm.201802506]

Grieshammer, Steffen Paul; Eisele, Sebastian; Köttgen, Julius Rütger
Modeling Oxygen Ion Migration in the CeO2-ZrO2-Y2O3 Solid Solution
The journal of physical chemistry / C, 122, 18809-18817 (2018)
[DOI: 10.1021/acs.jpcc.8b04361]

Rossbach, Andreas; Tietz, Frank; Grieshammer, Steffen Paul
Structural and transport properties of lithium-conducting NASICON materials
Journal of power sources, 391, 1-9 (2018)
[DOI: 10.1016/j.jpowsour.2018.04.059]

Köttgen, Julius Rütger; Grieshammer, Steffen Paul; Hein, Philipp Andreas; Grope, Benjamin O. H.; Nakayama, Masanobu; Martin, Manfred
Understanding the ionic conductivity maximum in doped ceria : trapping and blocking
Physical chemistry, chemical physics, 20, 14291-14321 (2018)
[DOI: 10.1039/C7CP08535D]

Grieshammer, Steffen Paul
Defect Interactions in the CeO 2 -ZrO 2 -Y 2 O 3 Solid Solution
The journal of physical chemistry / C, 121, 15078-15084 (2017)
[DOI: 10.1021/acs.jpcc.7b03507]

Grieshammer, Steffen Paul; Martin, Manfred
Influence of defect interactions on the free energy of reduction in pure and doped ceria
Journal of materials chemistry / A, 5, 9241-9249 (2017)
[DOI: 10.1039/C7TA00056A]

Köttgen, Julius Rütger; Zacherle, Tobias; Grieshammer, Steffen Paul; Martin, Manfred
Ab initio calculation of the attempt frequency of oxygen diffusion in pure and samarium doped ceria
Physical chemistry, chemical physics : PCCP, 19, 9957-9973 (2017)
[DOI: 10.1039/C6CP04802A]

Grieshammer, Steffen Paul; Nakayama, Masanobu; Martin, Manfred
Association of defects in doped non-stoichiometric ceria from first principles
Physical chemistry, chemical physics : PCCP, 18, 3804-3811 (2016)
[DOI: 10.1039/C5CP07537H]

Grieshammer, Steffen Paul
Atomistic and macroscopic simulation of solid oxide electrolytes and electrolyzer cells
(2015)

The, D.; Grieshammer, Steffen Paul; Schroeder, M.; Martin, Manfred; Al Daroukh, M.; Tietz, F.; Schefold, J.; Brisse, A.
Microstructural comparison of solid oxide electrolyser cells operated for 6100 h and 9000 h
Journal of power sources, 275, 901-911 (2015)
[DOI: 10.1016/j.jpowsour.2014.10.188]

Grieshammer, Steffen Paul; Grope, Benjamin O. H.; Köttgen, Julius Rütger; Martin, Manfred
A combined DFT plus U and Monte Carlo study on rare earth doped ceria
Physical chemistry, chemical physics : PCCP, 16, 9974-9986 (2014)
[DOI: 10.1039/c3cp54811b]

Martin, Manfred; Zacherle, T.; Schriever, A.; De Souza, Roger; Grieshammer, Steffen Paul
Ab initio Calculation of the Defect Structure of Ceria
Solid oxide fuel cells 13 (SOFC-XIII) : [papers presented at the Thirteenth International Symposium on Solid Oxide Fuel Cells (SOFC-XIII), held in Okinawa, Japan, October 6 - 11, 2013] / sponsoring division: High Temperature Materials. Ed.: T. Kawada ..., 2405-2410 (2013)
[DOI: 10.1149/05701.2405ecst]

Grieshammer, Steffen Paul; Zacherle, Tobias; Martin, Manfred
Entropies of defect formation in ceria from first principles
Physical chemistry, chemical physics : PCCP, 15, 15935-15942 (2013)
[DOI: 10.1039/c3cp51913a]