Boron coordination and B/Si ordering controls over equilibrium boron isotope fractionation among minerals, melts, and fluids

Exploration of driving mechanisms of equilibrium boron isotope fractionation in tourmaline group minerals and fluid: A density functional theory study

(2020) Yin-Chuan Li et al.   CHEMICAL GEOLOGY

Boron Isotope Muscovite-Tourmaline Geothermometry Indicates Fluid Cooling During Magmatic-Hydrothermal W-Sn Ore Formation

(2019) Marta S. Codeço et al.   ECONOMIC GEOLOGY

First-principles calculations of equilibrium Ca isotope fractionation: Implications for oldhamite formation and evolution of lunar magma ocean

(2019) Fang Huang et al.   EARTH AND PLANETARY SCIENCE LETTERS

Equilibrium Mg isotope fractionation among aqueous Mg2+, carbonates, brucite and lizardite: Insights from first-principles molecular dynamics simulations

(2019) Wenzhong Wang et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

First-principles modeling of chlorine isotope fractionation between chloride-bearing molecules and minerals

(2019) Etienne Balan et al.   CHEMICAL GEOLOGY

Kinetic and equilibrium Ca isotope effects in high-T rocks and minerals

(2019) Michael A. Antonelli et al.   EARTH AND PLANETARY SCIENCE LETTERS

Experimental and theoretical modelling of kinetic and equilibrium Ba isotope fractionation during calcite and aragonite precipitation

(2019) Vasileios Mavromatis et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Equilibrium isotopic fractionation between aqueous Zn and minerals from first-principles calculations

(2018) Manoj Ducher et al.   CHEMICAL GEOLOGY

Fractionation of the isotopes of boron between granitic melt and aqueous solution at 700 °C and 800 °C (200 MPa)

(2018) James L. Maner et al.   CHEMICAL GEOLOGY

Theoretical isotopic fractionation between structural boron in carbonates and aqueous boric acid and borate ion

(2018) Etienne Balan et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Diffusion coefficients of Mg isotopes in MgSiO 3 and Mg 2 SiO 4 melts calculated by first-principles molecular dynamics simulations

(2018) Xiaohui Liu et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

First-principles investigation of the concentration effect on equilibrium fractionation of K isotopes in feldspars

(2018) Yonghui Li et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

New insight on Li and B isotope fractionation during serpentinization derived from batch reaction investigations

(2017) Christian T. Hansen et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Fluid-rock interaction is decisive for the formation of tungsten deposits

(2017) Pilar Lecumberri-Sanchez et al.   GEOLOGY

Full paleostress tensor reconstruction using quartz veins of Panasqueira Mine, central Portugal; part I: Paleopressure determination

(2017) Luís Jaques et al.   JOURNAL OF STRUCTURAL GEOLOGY

Equilibrium Fractionation of Non-traditional Isotopes: a Molecular Modeling Perspective

(2017) Marc Blanchard et al.   Reviews in Mineralogy & Geochemistry

Equilibrium zinc isotope fractionation in Zn-bearing minerals from first-principles calculations

(2016) Manoj Ducher et al.   CHEMICAL GEOLOGY

Argon, oxygen, and boron isotopic evidence documenting 40 Ar E accumulation in phengite during water-rich high-pressure subduction metasomatism of continental crust

(2016) Carrie A. Menold et al.   EARTH AND PLANETARY SCIENCE LETTERS

Fluid sources and metallogenesis in the Baiganhu W–Sn deposit, East Kunlun, NW China: Insights from chemical and boron isotopic compositions of tourmaline

(2016) Zhen Zheng et al.   ORE GEOLOGY REVIEWS

Boron isotope fractionation in magma via crustal carbonate dissolution

(2016) Frances M. Deegan et al.   Scientific Reports

Non-traditional stable isotope behaviors in immiscible silica-melts in a mafic magma chamber

(2015) Dan Zhu et al.   Scientific Reports

A NEW OCCURRENCE OF THE BOROSILICATE SERENDIBITE IN TOURMALINE-BEARING CALC-SILICATE ROCKS, PORTAGE-DU-FORT MARBLE, GRENVILLE PROVINCE, QUEBEC: EVOLUTION OF BORON ISOTOPE AND TOURMALINE COMPOSITIONS IN A METAMORPHIC CONTEXT

(2015) P. M. Belley et al.   CANADIAN MINERALOGIST

11B-rich fluids in subduction zones: The role of antigorite dehydration in subducting slabs and boron isotope heterogeneity in the mantle

(2014) Jason Harvey et al.   CHEMICAL GEOLOGY

First-principles calculations of equilibrium silicon isotope fractionation among mantle minerals

(2014) F. Huang et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Silicon isotope fractionation in silicate minerals: Insights from first-principles models of phyllosilicates, albite and pyrope

(2014) Merlin Méheut et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Equilibrium fractionation of H and O isotopes in water from path integral molecular dynamics

(2014) Carlos Pinilla et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Combined thermodynamic–geochemical modeling in metamorphic geology: Boron as tracer of fluid–rock interaction

(2014) Matthias Konrad-Schmolke et al.   LITHOS

Observation of the transition state for pressure-induced BO3-> BO4 conversion in glass

(2014) T. Edwards et al.   SCIENCE

The diversity of B-isotope variations in tourmaline from rare-element pegmatites in the Borborema Province of Brazil

(2013) Robert B. Trumbull et al.   CHEMICAL GEOLOGY

First-principles calculations of equilibrium Mg isotope fractionations between garnet, clinopyroxene, orthopyroxene, and olivine: Implications for Mg isotope thermometry

(2013) Fang Huang et al.   EARTH AND PLANETARY SCIENCE LETTERS

Mechanisms of boron coordination change between borosilicate glasses and melts

(2013) F. Michel et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Isotope fractionation by diffusion in silicate melts: Insights from molecular dynamics simulations

(2012) Gaurav Goel et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Ab initio prediction of equilibrium boron isotope fractionation between minerals and aqueous fluids at high P and T

(2012) Piotr M. Kowalski et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Boron isotope evidence for shallow fluid transfer across subduction zones by serpentinized mantle

(2012) Marco Scambelluri et al.   GEOLOGY

Temperature and modifier cation field strength effects on aluminoborosilicate glass network structure

(2012) Jingshi Wu et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Trace-element partitioning and boron isotope fractionation between white mica and tourmaline

(2011) S. Klemme et al.   CANADIAN MINERALOGIST

Prediction of equilibrium Li isotope fractionation between minerals and aqueous solutions at high P and T: An efficient ab initio approach

(2011) Piotr M. Kowalski et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

The Soret effect and isotopic fractionation in high-temperature silicate melts

(2011) Gerardo Dominguez et al.   NATURE

Structure of H2O-saturated peralkaline aluminosilicate melt and coexisting aluminosilicate-saturated aqueous fluid determined in-situ to 800°C and ∼800MPa

(2010) Bjorn Mysen   GEOCHIMICA ET COSMOCHIMICA ACTA

First-principles calculation of H/D isotopic fractionation between hydrous minerals and water

(2010) Merlin Méheut et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

First-principles estimates of equilibrium magnesium isotope fractionation in silicate, oxide, carbonate and hexaaquamagnesium(2+) crystals

(2010) Edwin A. Schauble   GEOCHIMICA ET COSMOCHIMICA ACTA

Quench rate and temperature effects on boron coordination in aluminoborosilicate melts

(2010) Jingshi Wu et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

First-Principles Molecular Dynamics Simulations of Silicate Melts: Structural and Dynamical Properties

(2010) B. B. Karki   Reviews in Mineralogy & Geochemistry

Structure, thermodynamic, and transport properties of molten Mg2SiO4: Molecular dynamics simulations and model EOS

(2009) G. B. Martin et al.   AMERICAN MINERALOGIST

Advances in understanding the structure of borosilicate glasses: A Raman spectroscopy study

(2009) D. Manara et al.   AMERICAN MINERALOGIST

Combining Metal Stable Isotope Fractionation Theory with Experiments

(2009) E. A. Schauble et al.   Elements

Computer modeling of natural silicate melts: What can we learn from ab initio simulations

(2009) Rodolphe Vuilleumier et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Iron isotope fractionation between pyrite (FeS2), hematite (Fe2O3) and siderite (FeCO3): A first-principles density functional theory study

(2009) Marc Blanchard et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Visualization-based analysis of structural and dynamical properties of simulated hydrous silicate melt

(2009) Bijaya B. Karki et al.   PHYSICS AND CHEMISTRY OF MINERALS

Boron-isotope fractionation between tourmaline and fluid: an experimental re-investigation

(2008) Christian Meyer et al.   CONTRIBUTIONS TO MINERALOGY AND PETROLOGY

Modeling the effects of bond environment on equilibrium iron isotope fractionation in ferric aquo-chloro complexes

(2008) Pamela S. Hill et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Thermodynamics, structure, dynamics, and freezing of Mg2SiO4 liquid at high pressure

(2008) Nico P. de Koker et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Magnesium isotope fractionation in silicate melts by chemical and thermal diffusion

(2007) Frank M. Richter et al.   GEOCHIMICA ET COSMOCHIMICA ACTA