Veröffentlichungen "Steinle-Neumann, Gerd"

2024

Yao, Jie ; Ciobanu, Cristiana L. ; Cook, Nigel J. ; Ehrig, Kathy ; Dima, Gabriel I. ; Steinle-Neumann, Gerd:
Ab initio calculations and crystal structure simulations for mixed layer compounds from the tetradymite series.
In: American Mineralogist. Bd. 109 (2024) Heft 8 . - S. 1375-1386.
ISSN 1945-3027
DOI: https://doi.org/10.2138/am-2023-9018

Yuan, Liang ; Steinle-Neumann, Gerd:
Earth's “Missing” Chlorine May Be in the Core.
In: Journal of Geophysical Research: Solid Earth. Bd. 129 (2024) Heft 2 . - e2023JB027731.
ISSN 2169-9356
DOI: https://doi.org/10.1029/2023JB027731

2023

Kleinschmidt, Uwe ; French, Martin ; Steinle-Neumann, Gerd ; Redmer, Ronald:
Electrical and thermal conductivity of fcc and hcp iron under conditions of the Earth's core from ab initio simulations.
In: Physical Review B. Bd. 107 (2023) Heft 8 . - 085145.
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.107.085145

Aslandukova, Alena ; Aslandukov, Andrii ; Laniel, Dominique ; Khandarkhaeva, Saiana ; Steinle-Neumann, Gerd ; Fedotenko, Timofey ; Ovsyannikov, Sergey V. ; Yin, Yuqing ; Akbar, Fariia Iasmin ; Glazyrin, Konstantin ; Hanfland, Michael ; Dubrovinsky, Leonid ; Dubrovinskaia, Natalia:
High-pressure hP3 yttrium allotrope with CaHg₂-type structure as a prototype of the hP3 rare-earth hydride series.
In: Physical Review B. Bd. 107 (2023) Heft 1 . - 014103.
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.107.014103

Yuan, Liang ; Steinle-Neumann, Gerd:
Hydrogen distribution between the Earth's inner and outer core.
In: Earth and Planetary Science Letters. Bd. 609 (2023) . - 118084.
ISSN 0012-821X
DOI: https://doi.org/10.1016/j.epsl.2023.118084

2022

Yuan, Liang ; Steinle-Neumann, Gerd:
Possible Control of Earth's Boron Budget by Metallic Iron.
In: Geophysical Research Letters. Bd. 49 (2022) Heft 10 . - e2021GL096923.
ISSN 1944-8007
DOI: https://doi.org/10.1029/2021GL096923

Posner, Esther S. ; Steinle-Neumann, Gerd:
Compositional effects in the liquid Fe–Ni–C system at high pressure.
In: Physics and Chemistry of Minerals. Bd. 49 (2022) Heft 11 . - No. 43.
ISSN 1432-2021
DOI: https://doi.org/10.1007/s00269-022-01219-0

Langhammer, Dominic ; Di Genova, Danilo ; Steinle-Neumann, Gerd:
Modeling Viscosity of Volcanic Melts With Artificial Neural Networks.
In: Geochemistry, Geophysics, Geosystems. Bd. 23 (2022) Heft 12 . - e2022GC010673.
ISSN 1525-2027
DOI: https://doi.org/10.1029/2022GC010673

2021

Trybel, Florian ; Meier, Thomas ; Wang, Biao ; Steinle-Neumann, Gerd:
Absence of proton tunneling during the hydrogen-bond symmetrization in δ-AlOOH.
In: Physical Review B. Bd. 104 (24 September 2021) . - 104311.
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.104.104311

Adams, Donat J. ; Wang, Lin ; Steinle-Neumann, Gerd ; Passerone, Daniele ; Churakov, Sergey V.:
Anharmonic effects on the dynamics of solid aluminium from ab initio simulations.
In: Journal of Physics: Condensed Matter. Bd. 33 (2021) Heft 17 . - 175501.
ISSN 1361-648X
DOI: https://doi.org/10.1088/1361-648x/abc972

Méndez, Alba S. J. ; Trybel, Florian ; Husband, R. J. ; Steinle-Neumann, Gerd ; Liermann, H.-P. ; Marquardt, Hauke:
Bulk modulus of H₂O across the ice VII–ice X transition measured by time-resolved x-ray diffraction in dynamic diamond anvil cell experiments.
In: Physical Review B. Bd. 103 (2021) Heft 6 . - No. 064104.
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.103.064104

Yuan, Liang ; Steinle-Neumann, Gerd:
The Helium Elemental and Isotopic Compositions of the Earth's Core Based on Ab Initio Simulations.
In: Journal of Geophysical Research: Solid Earth. Bd. 126 (2021) Heft 10 . - e2021JB023106.
ISSN 2169-9356
DOI: https://doi.org/10.1029/2021JB023106

Aslandukov, Andrii ; Aslandukova, Alena ; Laniel, Dominique ; Koemets, Iuliia ; Fedotenko, Timofey ; Yuan, Liang ; Steinle-Neumann, Gerd ; Glazyrin, Konstantin ; Hanfland, Michael ; Dubrovinsky, Leonid ; Dubrovinskaia, Natalia:
High-Pressure Yttrium Nitride, Y₅N₁₄, Featuring Three Distinct Types of Nitrogen Dimers.
In: The Journal of Physical Chemistry C. Bd. 125 (2021) Heft 32 . - S. 18077-18084.
ISSN 1932-7455
DOI: https://doi.org/10.1021/acs.jpcc.1c06210

Yao, Jie ; Frost, Daniel J. ; Steinle-Neumann, Gerd:
Lower Mantle Melting : Experiments and Thermodynamic Modeling in the System MgO-SiO2.
In: Journal of Geophysical Research: Solid Earth. Bd. 126 (2021) Heft 12 . - e2021JB022568.
ISSN 2169-9356
DOI: https://doi.org/10.1029/2021JB022568

Langhammer, Dominic ; Di Genova, Danilo ; Steinle-Neumann, Gerd:
Modeling the Viscosity of Anhydrous and Hydrous Volcanic Melts.
In: Geochemistry, Geophysics, Geosystems. Bd. 22 (2021) Heft 8 . - e2021GC009918.
ISSN 1525-2027
DOI: https://doi.org/10.1029/2021GC009918

Aslandukova, Alena ; Aslandukov, Andrii ; Yuan, Liang ; Laniel, Dominique ; Khandarkhaeva, Saiana ; Fedotenko, Timofey ; Steinle-Neumann, Gerd ; Glazyrin, Konstantin ; Dubrovinskaia, Natalia ; Dubrovinsky, Leonid:
Novel High-Pressure Yttrium Carbide γ−Y₄C₅ Containing [C₂] and Nonlinear [C₃] Units with Unusually Large Formal Charges.
In: Physical Review Letters. Bd. 127 (2021) Heft 13 . - 135501.
ISSN 1079-7114
DOI: https://doi.org/10.1103/PhysRevLett.127.135501

Rebaza, Anna M. ; Posner, Esther S. ; Thielmann, Marcel ; Rubie, David C. ; Steinle-Neumann, Gerd:
Experimental determination of carbon diffusion in liquid iron at high pressure.
In: American Mineralogist. Bd. 106 (2021) Heft 12 . - S. 1950-1956.
ISSN 1945-3027
DOI: https://doi.org/10.2138/am-2021-7644

Ovsyannikov, Sergey V. ; Tsirlin, Alexander A. ; Korobeynikov, Igor V. ; Morozova, Natalia V. ; Aslandukova, Alena ; Steinle-Neumann, Gerd ; Chariton, Stella ; Khandarkhaeva, Saiana ; Glazyrin, Konstantin ; Wilhelm, Fabrice ; Rogalev, Andrei ; Dubrovinsky, Leonid:
Synthesis of Ilmenite-type ε-Mn₂O₃ and Its Properties.
In: Inorganic Chemistry. Bd. 60 (2021) Heft 17 . - S. 13348-13358.
ISSN 1520-510X
DOI: https://doi.org/10.1021/acs.inorgchem.1c01666

2020

Trybel, Florian ; Cosacchi, Michael ; Meier, Thomas ; Axt, Vollrath Martin ; Steinle-Neumann, Gerd:
Proton dynamics in high-pressure ice-VII from density functional theory.
In: Physical Review B. Bd. 102 (2020) Heft 18 . - 184310.
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.102.184310

Meier, Thomas ; Trybel, Florian ; Criniti, Giacomo ; Laniel, Dominique ; Khandarkhaeva, Saiana ; Koemets, Egor ; Fedotenko, Timofey ; Glazyrin, Konstantin ; Hanfland, Michael ; Bykov, Maxim ; Steinle-Neumann, Gerd ; Dubrovinskaia, Natalia ; Dubrovinsky, Leonid:
Proton mobility in metallic copper hydride from high-pressure nuclear magnetic resonance.
In: Physical Review B. Bd. 102 (2020) Heft 16 . - 165109.
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.102.165109

Yuan, Liang ; Steinle-Neumann, Gerd:
Strong Sequestration of Hydrogen Into the Earth's Core During Planetary Differentiation.
In: Geophysical Research Letters. Bd. 47 (2020) Heft 15 . - e2020GL088303.
ISSN 1944-8007
DOI: https://doi.org/10.1029/2020GL088303

Yuan, Liang ; Steinle-Neumann, Gerd ; Suzuki, Akio:
Structure and Density of H₂O‐Rich Mg₂SiO₄ Melts at High Pressure From Ab Initio Simulations.
In: Journal of Geophysical Research: Solid Earth. Bd. 125 (2020) Heft 10 . - e2020JB020365.
ISSN 2169-9356
DOI: https://doi.org/10.1029/2020JB020365

2018

Wagle, Fabian ; Steinle-Neumann, Gerd:
Electrical resistivity discontinuity of iron along the melting curve.
In: Geophysical Journal International. Bd. 213 (2018) Heft 1 . - S. 237-243.
ISSN 1365-246X
DOI: https://doi.org/10.1093/gji/ggx526

Hakim, Kaustubh ; Rivoldini, Attilio ; van Hoolst, Tim ; Cottenier, Stefaan ; Jaeken, Jan ; Chust, Thomas ; Steinle-Neumann, Gerd:
A new ab initio equation of state of hcp-Fe and its implication on the interior structure and mass-radius relations of rocky super-Earths.
In: Icarus. Bd. 313 (2018) . - S. 61-78.
ISSN 0019-1035
DOI: https://doi.org/10.1016/j.icarus.2018.05.005

Wagle, Fabian ; Steinle-Neumann, Gerd ; de Koker, Nico:
Saturation and negative temperature coefficient of electrical resistivity in liquid iron-sulfur alloys at high densities from first-principles calculations.
In: Physical Review B. Bd. 97 (2018) Heft 9 . - No. 094307.
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.97.094307

2017

Posner, Esther S. ; Rubie, David C. ; Frost, Daniel J. ; Steinle-Neumann, Gerd:
Experimental determination of oxygen diffusion in liquid iron at high pressure.
In: Earth and Planetary Science Letters. Bd. 464 (2017) . - S. 116-123.
ISSN 0012-821X
DOI: https://doi.org/10.1016/j.epsl.2017.02.020

Posner, Esther S. ; Rubie, David C. ; Frost, Daniel J. ; Vlcek, Vojtech ; Steinle-Neumann, Gerd:
High P-T experiments and first principles calculations of the diffusion of Si and Cr in liquid iron.
In: Geochimica et Cosmochimica Acta. Bd. 203 (2017) . - S. 323-342.
ISSN 0016-7037
DOI: https://doi.org/10.1016/j.gca.2017.01.024

Chust, Thomas ; Steinle-Neumann, Gerd ; Dolejš, David ; Schuberth, B. S. A. ; Bunge, H.-P.:
MMA-EoS : A Computational Framework for Mineralogical Thermodynamics.
In: Journal of Geophysical Research: Solid Earth. Bd. 122 (2017) Heft 12 . - S. 9881-9920.
ISSN 2169-9356
DOI: https://doi.org/10.1002/2017JB014501

Posner, Esther S. ; Steinle-Neumann, Gerd ; Vlček, Vojtěch ; Rubie, David C.:
Structural changes and anomalous self-diffusion of oxygen in liquid iron at high pressure.
In: Geophysical Research Letters. Bd. 44 (2017) Heft 8 . - S. 3526-3534.
ISSN 1944-8007
DOI: https://doi.org/10.1002/2017GL072926

2016

Vlcek, Vojtech ; Eisenberg, Helen R. ; Steinle-Neumann, Gerd ; Neuhauser, Daniel ; Rabani, Eran ; Baer, Roi:
Spontaneous Charge Carrier Localization in Extended One-Dimensional Systems.
In: Physical Review Letters. Bd. 116 (2016) Heft 18 . - No. 186401.
ISSN 1079-7114
DOI: https://doi.org/10.1103/PhysRevLett.116.186401

2015

Vlček, Vojtěch ; Steinle-Neumann, Gerd ; Leppert, Linn ; Armiento, Rickard ; Kümmel, Stephan:
Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional.
In: Physical Review B. Bd. 91 (2015) Heft 3 . - 035107.
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.91.035107

Chemia, Zurab ; Dolejš, David ; Steinle-Neumann, Gerd:
Thermal effects of variable material properties and metamorphic reactions in a three-component subducting slab.
In: Journal of Geophysical Research: Solid Earth. Bd. 120 (2015) Heft 10 . - S. 6823-6845.
ISSN 2169-9356
DOI: https://doi.org/10.1002/2015JB012080

2013

Gou, Huiyang ; Steinle-Neumann, Gerd ; Bykova, Elena ; Nakajima, Yoichi ; Miyajima, Nobuyoshi ; Li, Yuan ; Ovsyannikov, Sergey V. ; Dubrovinsky, Leonid ; Dubrovinskaia, Natalia:
Stability of MnB₂ with AlB₂-type structure revealed by first-principles calculations and experiments.
In: Applied Physics Letters. Bd. 102 (2013) Heft 6 . - 061906.
ISSN 1077-3118
DOI: https://doi.org/10.1063/1.4792273