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Ab initio investigation of H-bond disordering in δ-AlOOH

Journal Article · · Physical Review Research
Not Available
Sponsoring Organization:
USDOE
Grant/Contract Number:
SC0019759
OSTI ID:
1872799
Journal Information:
Physical Review Research, Journal Name: Physical Review Research Journal Issue: 2 Vol. 4; ISSN PPRHAI; ISSN 2643-1564
Publisher:
American Physical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (55)

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Space group and hydrogen sites of ?-AlOOH and implications for a hypothetical high-pressure form of Mg(OH)2 journal July 2004
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A new hydrous phase δ-AlOOH synthesized at 21 GPa and 1000 °C journal December 2000
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Stability of a hydrous δ-phase, AlOOH–MgSiO2(OH)2, and a mechanism for water transport into the base of lower mantle journal September 2014
Phase transitions in MgSiO3 post-perovskite in super-Earth mantles journal November 2017
Phase stability and thermal equation of state of δ-AlOOH: Implication for water transportation to the Deep Lower Mantle journal July 2018
Fate of water transported into the deep mantle by slab subduction journal November 2018
Phase relations in hydrous MORB at 18–28GPa: implications for heterogeneity of the lower mantle journal June 2005
Elastic properties of δ-AlOOH under pressure: First principles investigation journal May 2009
Post-stishovite transition in hydrous aluminous SiO2 journal June 2016
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Stability field of new hydrous phase, δ-AlOOH, with implications for water transport into the deep mantle journal October 2001
First principles calculation of a high-pressure hydrous phase, δ-AlOOH: FIRST PRINCIPLES CALCULATION OF δ-ALOOH journal October 2002
Aluminous hydrous mineral δ -AlOOH as a carrier of hydrogen into the core-mantle boundary journal January 2008
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Superionic iron oxide–hydroxide in Earth’s deep mantle journal March 2021
Direct observation of symmetrization of hydrogen bond in δ-AlOOH under mantle conditions using neutron diffraction journal October 2018
Crystal structure, equation of state and elasticity of phase H (MgSiO4H2) at Earth’s lower mantle pressures journal October 2015
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points journal December 2000
A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal December 2000
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First principles study of hydrogen bond symmetrization in δ-AlOOH journal March 2018
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Infrared absorption spectra of δ-AlOOH and its deuteride at high pressure and implication to pressure response of the hydrogen bonds journal March 2010
Absence of proton tunneling during the hydrogen-bond symmetrization in δ − AlOOH journal September 2021
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Nature of the Volume Isotope Effect in Ice journal October 2015
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Reassigning Hydrogen-Bond Centering in Dense Ice journal September 2002
Ab initio prediction of an order-disorder transition in Mg 2 Ge O 4 : Implication for the nature of super-Earth's mantles journal September 2021
Redetermination of the high-pressure modification of AlOOH from single-crystal synchrotron data journal October 2006
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Thermal and nuclear quantum effects in the hydrogen bond dynamical symmetrization phase transition of δ-AlOOH [Thermal and nuclear quantum effects in the hydrogen bond dynamical symmetrization phase transition of δ-AlOOH] journal July 2017
Ordering of hydroxyl defects in hydrous wadsleyite (β-Mg 2 SiO 4 ) journal February 2002
Ab initio study of water speciation in forsterite: Importance of the entropic effect journal May 2018
Compressional behavior and spin state of δ-(Al,Fe)OOH at high pressures journal September 2019
Solubility behavior of δ-AlOOH and ε-FeOOH at high pressures journal October 2019
Cation order and hydrogen bonding of high-pressure phases in the Al2O3-SiO2-H2O system: An NMR and Raman study journal May 2006
Vibrational properties of  -AlOOH under pressure journal February 2008
Neutron diffraction study of  -AlOOD at high pressure and its implication for symmetrization of the hydrogen bond journal October 2008
Change in compressibility of  -AlOOH and  -AlOOD at high pressure: A study of isotope effect and hydrogen-bond symmetrization journal August 2009
A first-principles investigation of hydrous defects and IR frequencies in forsterite: The case for Si vacancies journal September 2011
Thermodynamic Properties and Phase Relations in Mantle Minerals Investigated by First Principles Quasiharmonic Theory journal January 2010
Structural Study of δ-AlOOH Up to 29 GPa journal November 2020

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