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density functional theory

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Journal Article

Atomic-scale interlayer friction of gibbsite is lower than brucite due to interactions of hydroxyls

Hanaya Okuda, Kenji Kawai, Hiroshi Sakuma
Published: 01 August 2023
American Mineralogist (2023) 108 (8): 1476–1482.
DOI: https://doi.org/10.2138/am-2022-8561
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Magnetic contributions to corundum-eskolaite and corundum-hematite phase equilibria: A DFT cluster expansion study

Daniel J. Pope, Aurora E. Clark, Micah P. Prange, Kevin M. Rosso
Published: 01 June 2023
American Mineralogist (2023) 108 (6): 1109–1116.
DOI: https://doi.org/10.2138/am-2022-8584
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Low-temperature crystallography and vibrational properties of rozenite (FeSO 4 ·4H 2 O), a candidate mineral component of the polyhydrated sulfate deposits on Mars

Johannes M. Meusburger, Karen A. Hudson-Edwards, Chiu C. Tang, Eamonn T. Connolly, Rich A. Crane, A. Dominic Fortes
Published: 01 June 2023
American Mineralogist (2023) 108 (6): 1080–1091.
DOI: https://doi.org/10.2138/am-2022-8502
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Arsenic clustering in arsenian pyrite: A combined photoemission and theoretical modeling study

Reza Mahjoub, Marta Krasowska, Nikki Stanford, William Skinner, Philip Forson
Published: 01 May 2023
American Mineralogist (2023) 108 (5): 941–949.
DOI: https://doi.org/10.2138/am-2022-8415
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Nudged elastic band calculations of the ( 4 H ) Si X hydrogarnet type defect in Mg 2 SiO 4 forsterite

Brent T. Poe, Maria Grazia Perna
Published: 01 May 2023
American Mineralogist (2023) 108 (5): 959–967.
DOI: https://doi.org/10.2138/am-2022-8449
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Volumes and spin states of FeH x : Implication for the density and temperature of the Earth’s core

Hua Yang, Joshua M.R. Muir, Feiwu Zhang
Published: 03 April 2023
American Mineralogist (2023) 108 (4): 667–674.
DOI: https://doi.org/10.2138/am-2022-8237
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Characterization of vandenbrandeite: A potential alteration product of spent nuclear fuel

Victoria L. Frankland, Antoni E. Milodowski, Robert A. Lawrence, Marco Sacchi, David Read
Published: 03 April 2023
American Mineralogist (2023) 108 (4): 695–708.
DOI: https://doi.org/10.2138/am-2022-8272
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Solid solution of CaSiO 3 and MgSiO 3 perovskites in the lower mantle: The role of ferrous iron

Feiwu Zhang, Tingting Xiao, Joshua M.R. Muir
Published: 01 March 2023
American Mineralogist (2023) 108 (3): 439–446.
DOI: https://doi.org/10.2138/am-2022-8356
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A Simplified Method for Performing Vector‐Valued Probabilistic Seismic Hazard Analysis

Bo Li, Zhen Cai
Published: 08 December 2022
Bulletin of the Seismological Society of America (2023) 113 (1): 348–360.
DOI: https://doi.org/10.1785/0120220138
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An ab-initio study on the thermodynamics of disulfide, sulfide, and bisulfide incorporation into apatite and the development of a more comprehensive temperature, pressure, pH, and composition-dependent model for ionic substitution in minerals

YoungJae Kim, Brian Konecke, Adam Simon, Adrian Fiege, Udo Becker
Published: 01 November 2022
American Mineralogist (2022) 107 (11): 1995–2007.
DOI: https://doi.org/10.2138/am-2022-8250
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Effects of electronegativities and charge delocalization on Q 2 Raman shifts of alkaline- and alkaline earth-bearing glasses and metasilicate crystals

H. Wayne Nesbitt, Phil A.W. Dean, Michael Bancroft, Grant S. Henderson
Published: 01 November 2022
American Mineralogist (2022) 107 (11): 2044–2053.
DOI: https://doi.org/10.2138/am-2022-8172
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Spectroscopic study on the local structure of sulfate (S O 4 2 − ) incorporated in scorodite (FeAsO 4 ·2H 2 O) lattice: Implications for understanding the Fe(III)-As(V)-S O 4 2 − -bearing minerals formation

Xu Ma, Fengdai Qi, Mario Alberto Gomez, Rui Su, Zelong Yan, Shuhua Yao, Shaofeng Wang, Yongfeng Jia
Published: 03 October 2022
American Mineralogist (2022) 107 (10): 1840–1849.
DOI: https://doi.org/10.2138/am-2022-8184
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Marchettiite, (NH 4 )C 5 H 3 N 4 O 3 , a new organic mineral from Mount Cervandone, Devero Valley, Western–Central Alps, Italy

Alessandro Guastoni, Fabrizio Nestola, Federico Zorzi, Arianna Lanza, Michelle Ernst, Paolo Gentile, Sergio Andò, Alessandra Lorenzetti
Published: 19 August 2022
Mineralogical Magazine (2022) 86 (6): 966–974.
DOI: https://doi.org/10.1180/mgm.2022.97
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Beryllium incorporation in corundum

Michael C. Jollands, Etienne Balan
Published: 13 July 2022
Mineralogical Magazine (2022) 86 (5): 758–766.
DOI: https://doi.org/10.1180/mgm.2022.63
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Ab initio study of the structure and relative stability of MgSiO 4 H 2 polymorphs at high pressures and temperatures

Natalia V. Solomatova, Razvan Caracas, Luca Bindi, Paul D. Asimow
Published: 01 May 2022
American Mineralogist (2022) 107 (5): 781–789.
DOI: https://doi.org/10.2138/am-2021-7937
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A theoretical and experimental investigation of hetero- vs. homo-connectivity in barium silicates

Benjamin J.A. Moulton, Eduardo O. Gomes, Thiago R. Cunha, Carsten Doerenkamp, Lourdes Gracia, Hellmut Eckert, Juan Andrés, Paulo S. Pizani
Published: 01 April 2022
American Mineralogist (2022) 107 (4): 716–728.
DOI: https://doi.org/10.2138/am-2021-7910
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Hydration-driven stabilization and volume collapse of grain boundaries in Mg 2 SiO 4 forsterite predicted by first-principles simulations

Dipta B. Ghosh, Bijaya B. Karki, Jianwei Wang
Published: 01 April 2022
American Mineralogist (2022) 107 (4): 744–753.
DOI: https://doi.org/10.2138/am-2021-7732
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Synthesis of calcium orthocarbonate, Ca 2 CO 4 - Pnma at P-T conditions of Earth’s transition zone and lower mantle

Jannes Binck, Dominique Laniel, Lkhamsuren Bayarjargal, Saiana Khandarkhaeva, Timofey Fedotenko, Andrey Aslandukov, Konstantin Glazyrin, Victor Milman, Stella Chariton, Vitali B. Prakapenka, Natalia Dubrovinskaia, Leonid Dubrovinsky, Björn Winkler
Published: 01 March 2022
American Mineralogist (2022) 107 (3): 336–342.
DOI: https://doi.org/10.2138/am-2021-7872
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Gold speciation in hydrothermal fluids revealed by in situ high energy resolution X-ray absorption spectroscopy

Gleb S. Pokrovski, Elsa Desmaele, Clément Laskar, Elena F. Bazarkina, Denis Testemale, Jean-Louis Hazemann, Rodolphe Vuilleumier, Ari Paavo Seitsonen, Guillaume Ferlat, Antonino Marco Saitta
Published: 01 March 2022
American Mineralogist (2022) 107 (3): 369–376.
DOI: https://doi.org/10.2138/am-2022-8008
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Complex hydrogen bonding and thermal behaviour over a wide temperature range of kainite KMg(SO 4 )Cl⋅2.75H 2 O

Artem S. Borisov, Oleg I. Siidra, Valery L. Ugolkov, Alexey N. Kuznetsov, Vera A. Firsova, Dmitri O. Charkin, Natalia V. Platonova, Igor V. Pekov
Published: 01 February 2022
Mineralogical Magazine (2022) 86 (1): 37–48.
DOI: https://doi.org/10.1180/mgm.2021.101
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