Equation of State of TiN at High Pressures and Temperatures: A Possible Host for Nitrogen in Planetary Mantles

Daviau, Kierstin; Fischer, Rebecca A.; Brennan, Matthew C.; Dong, Junjie; Suer, Terry‐Ann; Couper, Samantha; Meng, Yue; Prakapenka, Vitali B.

doi:10.1029/2020jb020074

Title: Equation of State of TiN at High Pressures and Temperatures: A Possible Host for Nitrogen in Planetary Mantles

Abstract

Nitrogen, the most abundant element in Earth's atmosphere, is also a primary component of solid nitride minerals found in meteorites and on Earth's surface. If they remain stable to high pressures and temperatures, these nitrides may also be important reservoirs of nitrogen in planetary interiors. We used synchrotron X-ray diffraction to measure the thermal equation of state and phase stability of titanium nitride (TiN) in a laser-heated diamond anvil cell at pressures up to ~70 GPa and temperatures up to ~2500 K. TiN maintains the cubic B1 (NaCl-type) crystal structure over the entire pressure and temperature range explored. It has K₀ = 274(4) GPa, K₀' = 3.9(2), and γ₀ = 1.39(4) for a fixed V₀ = 76.516(30) Å³ (based on experimental measurements), q = 1, and θ₀ = 579 K. Additionally, we collected Raman spectra of TiN up to ~60 GPa, where we find that the transverse acoustic (TA), longitudinal acoustic (LA), and transverse optical (TO) phonon modes exhibit mode Grüneisen parameters of 1.66(17), 0.54(15), and 0.93(4), respectively. Based on our equation of state, TiN has a density of ~5.6–6.4 g/cm³ at Earth's lower mantle conditions, significantly more dense than both the mantle of the Earth and the estimated densitiesmore »« less

Authors:

^[1]; Fischer, Rebecca A. ^[1];

^[1];

^[1]; Suer, Terry‐Ann ^[1]; Couper, Samantha ^[2]; Meng, Yue ^[3];

^[4]

Harvard Univ., Cambridge, MA (United States). Dept. of Earth and Planetary Sciences
Univ. of Utah, Salt Lake City, UT (United States). Dept. of Geology and Geophysics
Argonne National Lab. (ANL), Argonne, IL (United States). HPCAT X‐Ray Science Division
Univ. of Chicago, IL (United States). Center for Advanced Radiation Sources (CARS)

Publication Date:: Tue Dec 15 00:00:00 EST 2020

Research Org.:: Argonne National Laboratory (ANL), Argonne, IL (United States); Univ. of Illinois, Chicago, IL (United States)

Sponsoring Org.:: Chicago/DOE Alliance Center (CDAC); National Science Foundation (NSF); National Science Foundation (NSF) - Directorate for Geosciences Division of Earth Sciences (GEO/EAR); USDOE National Nuclear Security Administration (NNSA), Office of Defense Programs (DP)

OSTI Identifier:: 1774485

Alternate Identifier(s):: OSTI ID: 1838368

Grant/Contract Number:: AC02-06CH11357; NA0003975

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Geophysical Research. Solid Earth

Additional Journal Information:: Journal Volume: 126; Journal Issue: 2; Journal ID: ISSN 2169-9313

Publisher:: American Geophysical Union

Country of Publication:: United States

Language:: English

Subject:: 58 GEOSCIENCES; Deep‐Earth Nitrogen; Diamond Anvil Cell; High Pressure; Nitrides; Thermal Equation of State; TiN

Citation Formats


                    Daviau, Kierstin, Fischer, Rebecca A., Brennan, Matthew C., Dong, Junjie, Suer, Terry‐Ann, Couper, Samantha, Meng, Yue, and Prakapenka, Vitali B. Equation of State of TiN at High Pressures and Temperatures: A Possible Host for Nitrogen in Planetary Mantles.  United States: N. p., 2020. 
Web.  doi:10.1029/2020jb020074.

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                    Daviau, Kierstin, Fischer, Rebecca A., Brennan, Matthew C., Dong, Junjie, Suer, Terry‐Ann, Couper, Samantha, Meng, Yue, & Prakapenka, Vitali B. Equation of State of TiN at High Pressures and Temperatures: A Possible Host for Nitrogen in Planetary Mantles.  United States.  https://doi.org/10.1029/2020jb020074

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                    Daviau, Kierstin, Fischer, Rebecca A., Brennan, Matthew C., Dong, Junjie, Suer, Terry‐Ann, Couper, Samantha, Meng, Yue, and Prakapenka, Vitali B. Tue .  
"Equation of State of TiN at High Pressures and Temperatures: A Possible Host for Nitrogen in Planetary Mantles".  United States.  https://doi.org/10.1029/2020jb020074.  https://www.osti.gov/servlets/purl/1774485.

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@article{osti_1774485,

  title        = {Equation of State of TiN at High Pressures and Temperatures: A Possible Host for Nitrogen in Planetary Mantles},

  author       = {Daviau, Kierstin and Fischer, Rebecca A. and Brennan, Matthew C. and Dong, Junjie and Suer, Terry‐Ann and Couper, Samantha and Meng, Yue and Prakapenka, Vitali B.},

  abstractNote = {Nitrogen, the most abundant element in Earth's atmosphere, is also a primary component of solid nitride minerals found in meteorites and on Earth's surface. If they remain stable to high pressures and temperatures, these nitrides may also be important reservoirs of nitrogen in planetary interiors. We used synchrotron X-ray diffraction to measure the thermal equation of state and phase stability of titanium nitride (TiN) in a laser-heated diamond anvil cell at pressures up to ~70 GPa and temperatures up to ~2500 K. TiN maintains the cubic B1 (NaCl-type) crystal structure over the entire pressure and temperature range explored. It has K0 = 274(4) GPa, K0' = 3.9(2), and γ0 = 1.39(4) for a fixed V0 = 76.516(30) Å3 (based on experimental measurements), q = 1, and θ0 = 579 K. Additionally, we collected Raman spectra of TiN up to ~60 GPa, where we find that the transverse acoustic (TA), longitudinal acoustic (LA), and transverse optical (TO) phonon modes exhibit mode Grüneisen parameters of 1.66(17), 0.54(15), and 0.93(4), respectively. Based on our equation of state, TiN has a density of ~5.6–6.4 g/cm3 at Earth's lower mantle conditions, significantly more dense than both the mantle of the Earth and the estimated densities of the mantles of other terrestrial planets, but less dense than planetary cores. Furthermore, we find that TiN remains stable against physical decomposition at the pressures and temperatures found within Earth's mantle, making it a plausible reservoir for deep planetary nitrogen if chemical conditions allow its formation.},

  doi          = {10.1029/2020jb020074},

  journal      = {Journal of Geophysical Research. Solid Earth},

  number       = 2,

  volume       = 126,

  place        = {United States},

  year         = {Tue Dec 15 00:00:00 EST 2020},

  month        = {Tue Dec 15 00:00:00 EST 2020}

}

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Abstract Fe‐Al‐bearing bridgmanite may be the dominant host for ferric iron in Earth's lower mantle. Here we report the synthesis of (Mg _0.5 Fe ³⁺ _0.5 )(Al _0.5 Si _0.5 )O ₃ bridgmanite (FA50) with the highest Fe ³⁺ ‐Al ³⁺ coupled substitution known to date. X‐ray diffraction measurements showed that at ambient conditions, the FA50 adopted the LiNbO ₃ structure. Upon compression at room temperature to 18 GPa, it transformed back into the bridgmanite structure, which remained stable up to 102 GPa and 2,600 K. Fitting Birch‐Murnaghan equation of state of FA50 bridgmanite yields V ₀ = 172.1(4) Å ³ , K ₀more »« less
https://doi.org/10.1029/2020jb019964

Full Text Available
Seismic Visibility of Eclogite in the Earth’s Upper Mantle—Implications From High Pressure‐Temperature Single‐Crystal Elastic Properties of Omphacite

Journal Article Hao, Ming ; Zhang, Jin S. ; Zhou, Wen‐Yi ; ... - Journal of Geophysical Research. Solid Earth

Abstract Identifying and locating the geochemical and geophysical heterogeneities in the Earth’s interior is one of the most important and challenging tasks for the deep Earth scientists. Subducted oceanic crust metamorphizes into the dense eclogite in the upper mantle and is considered as a major cause of geochemical and geophysical heterogeneities in the deep Earth. In order to detect eclogitic materials inside the Earth, precise measurements of the high pressure‐temperature single‐crystal elasticity of major minerals in eclogite are thus exceedingly important. Omphacite, a Na,Al‐bearing clinopyroxene, constitutes up to 75 vol% of eclogite. In the present study, we performed the firstmore »« less
https://doi.org/10.1029/2021JB021683

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Title: Equation of State of TiN at High Pressures and Temperatures: A Possible Host for Nitrogen in Planetary Mantles

Abstract

Citation Formats

Nitrogen solubility in basaltic melt. Part I. Effect of oxygen fugacity journal, November 2003

The almost lithophile character of nitrogen during core formation journal, March 2019

Tracing the ingredients for a habitable earth from interstellar space through planet formation journal, July 2015

The major volatile elements of the Earth: Their origin, behavior, and fate journal, January 1997

The origins and concentrations of water, carbon, nitrogen and noble gases on Earth journal, January 2012

Synthesis of cubic silicon nitride journal, July 1999

Elasticity and constitution of the Earth's interior journal, June 1952

Core formation and geophysical properties of Mars journal, January 2020

Structural and elastic properties of cubic and hexagonal TiN and AlN from first-principles calculations journal, May 2010

Laser heated diamond cell system at the Advanced Photon Source for in situ x-ray measurements at high pressure and temperature journal, January 2001

Elastic constants of single‐crystal transition‐metal nitride films measured by line‐focus acoustic microscopy journal, September 1992

Constraints on the early delivery and fractionation of Earth’s major volatiles from C/H, C/N, and C/S ratios journal, March 2016

High-pressure Raman spectroscopy of diamond anvils to 250GPa: Method for pressure determination in the multimegabar pressure range journal, October 2004

A high-pressure X-ray diffraction study of iron nitrides: Implications for Earth's core journal, January 2005

Density-functional study of bulk and surface properties of titanium nitride using different exchange-correlation functionals journal, July 2000

Structural, elastic, and high-pressure properties of cubic TiC, TiN, and TiO journal, February 1996

Delivery of carbon, nitrogen, and sulfur to the silicate Earth by a giant impact journal, January 2019

Thermal expansion and P-V-T equation of state of cubic silicon nitride journal, October 2019

New developments in laser-heated diamond anvil cell with in situ synchrotron x-ray diffraction at High Pressure Collaborative Access Team journal, July 2015

Indirect phase transition of refractory nitrides compounds of: TiN, ZrN and HfN crystal structures journal, September 2017

The fate of nitrogen during core-mantle separation on Earth journal, April 2019

The Stability of Nitrides in Meteorites and in the Earth's Mantle: A Thermodynamic and Experimental Study journal, January 1998

The chemical composition of the Earth: Enstatite chondrite models journal, May 2010

Isostructural Phase Transition of TiN under High Pressure journal, April 2005

The nitrogen record of crust–mantle interaction and mantle convection from Archean to Present journal, February 2003

Growth and mechanical anisotropy of TiN thin films journal, December 1995

Electron Transfer and Thermal Vibration Parameters in Titanium Nitride: An X-Ray Diffraction Study journal, June 1984

Melting Curve and Equation of State of β‐Fe 7 N 3 : Nitrogen in the Core? journal, April 2019

Nitrogen speciation in upper mantle fluids and the origin of Earth's nitrogen-rich atmosphere journal, October 2014

High-pressure–high-temperature equation of state of KCl and KBr journal, June 2012

The birth of the Earth's atmosphere: the behaviour and fate of its major elements journal, May 1998

Stability and compressibility of a new iron-nitride β -Fe 7 N 3 to core pressures: A NEW IRON-NITRIDE β -FE 7 N 3 journal, July 2015

Venus’ internal structure, temperature and core composition journal, April 2012

DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration journal, May 2015

Investigations on structural, elastic, thermodynamic and electronic properties of TiN, Ti2N and Ti3N2 under high pressure by first-principles journal, November 2016

Partial melting in the iron–sulfur system at high pressure: A synchrotron X-ray diffraction study journal, June 2007

First-principles calculations of mechanical properties of TiC and TiN journal, October 2009

Mineralogy of meteorite groups journal, March 1997

Synthesis of the Elements in Stars journal, October 1957

High pressure–high temperature equations of state of neon and diamond journal, March 2008

Raman study of single crystal anatase TiO2 up to 70 GPa journal, May 1995

CRC Handbook of Chemistry and Physics book, June 2014

Pressure induced phase transitions in transition metal nitrides: Ab initio study: Pressure induced phase transitions in transition metal nitrides journal, June 2011

Phase transition and thermodynamic properties of TiN under pressure via first-principles calculations journal, October 2011

Density functional theory applied to V N ∕ Ti N multilayers journal, November 2007

Phase stabilities of self-organized nc-TiN/a-Si3N4 nanocomposites and of Ti1−xSixNy solid solutions studied by ab initio calculation and thermodynamic modeling journal, February 2008

Assessment of the Hf–N, Zr–N and Ti–N phase diagrams at high pressures and temperatures: balancing between MN and M 3 N 4 (M = Hf, Zr, Ti) journal, March 2004

The nitrogen budget of Earth journal, September 2015

Conditions of core formation in the earth: Constraints from Nickel and Cobalt partitioning journal, April 2005

Advanced flat top laser heating system for high pressure research at GSECARS: application to the melting behavior of germanium journal, September 2008

Strength and elastic moduli of TiN from radial x-ray diffraction under nonhydrostatic compression up to 45 GPa journal, June 2010

Nitrogen solubility in molten metal and silicate at high pressure and temperature journal, November 2013

Equations of state and phase boundary for stishovite and CaCl2-type SiO2 journal, May 2018

Oxidation of titanium nitride in room air and in dry O 2 journal, October 1991

High-pressure highly reduced nitrides and oxides from chromitite of a Tibetan ophiolite journal, October 2009

Nitrogen Isotopic Composition and Density of the Archean Atmosphere journal, September 2013

Dynamics of thermochemical plumes: 1. Plume formation and entrainment of a dense layer: THERMOCHEMICAL PLUMES, 1 journal, February 2006

Osbornite, meteoritic titanium nitride journal, June 1941

Nitrides and carbonitrides from the lowermost mantle and their importance in the search for Earth’s “lost” nitrogen journal, August 2017

Thermodynamic parameters in the Earth as determined from seismic profiles journal, September 1981

Silicon nitride equation of state conference, January 2017

High pressure effects on the iron–iron oxide and nickel–nickel oxide oxygen fugacity buffers journal, September 2009

Preliminary reference Earth model journal, June 1981

Pressure-induced phonon frequency shifts in transition-metal nitrides journal, July 2004

Raman spectroscopy studies on the thermal stability of TiN, CrN, TiAlN coatings and nanolayered TiN/CrN, TiAlN/CrN multilayer coatings journal, November 2004

The COMPRES/GSECARS gas-loading system for diamond anvil cells at the Advanced Photon Source journal, September 2008

Fe-N system at high pressure reveals a compound featuring polymeric nitrogen chains journal, July 2018

Calculated energy-band structures and chemical bonding in titanium and vanadium carbides, nitrides and oxides journal, January 1988

X-Ray Diffraction under Extreme Conditions at the Advanced Light Source journal, January 2018

Nitrogen evolution within the Earth's atmosphere–mantle system assessed by recycling in subduction zones journal, January 2018

Nitrogen solubility in basaltic melt. Part I. Effect of oxygen fugacity
journal, November 2003

The almost lithophile character of nitrogen during core formation
journal, March 2019

Tracing the ingredients for a habitable earth from interstellar space through planet formation
journal, July 2015

The major volatile elements of the Earth: Their origin, behavior, and fate
journal, January 1997

The origins and concentrations of water, carbon, nitrogen and noble gases on Earth
journal, January 2012

Synthesis of cubic silicon nitride
journal, July 1999

Elasticity and constitution of the Earth's interior
journal, June 1952

Core formation and geophysical properties of Mars
journal, January 2020

Structural and elastic properties of cubic and hexagonal TiN and AlN from first-principles calculations
journal, May 2010

Laser heated diamond cell system at the Advanced Photon Source for in situ x-ray measurements at high pressure and temperature
journal, January 2001

Elastic constants of single‐crystal transition‐metal nitride films measured by line‐focus acoustic microscopy
journal, September 1992

Constraints on the early delivery and fractionation of Earth’s major volatiles from C/H, C/N, and C/S ratios
journal, March 2016

High-pressure Raman spectroscopy of diamond anvils to 250GPa: Method for pressure determination in the multimegabar pressure range
journal, October 2004

A high-pressure X-ray diffraction study of iron nitrides: Implications for Earth's core
journal, January 2005

Density-functional study of bulk and surface properties of titanium nitride using different exchange-correlation functionals
journal, July 2000

Structural, elastic, and high-pressure properties of cubic TiC, TiN, and TiO
journal, February 1996

Delivery of carbon, nitrogen, and sulfur to the silicate Earth by a giant impact
journal, January 2019

Thermal expansion and P-V-T equation of state of cubic silicon nitride
journal, October 2019

New developments in laser-heated diamond anvil cell with in situ synchrotron x-ray diffraction at High Pressure Collaborative Access Team
journal, July 2015

Indirect phase transition of refractory nitrides compounds of: TiN, ZrN and HfN crystal structures
journal, September 2017

The fate of nitrogen during core-mantle separation on Earth
journal, April 2019

The Stability of Nitrides in Meteorites and in the Earth's Mantle: A Thermodynamic and Experimental Study
journal, January 1998

The chemical composition of the Earth: Enstatite chondrite models
journal, May 2010

Isostructural Phase Transition of TiN under High Pressure
journal, April 2005

The nitrogen record of crust–mantle interaction and mantle convection from Archean to Present
journal, February 2003

Growth and mechanical anisotropy of TiN thin films
journal, December 1995

Electron Transfer and Thermal Vibration Parameters in Titanium Nitride: An X-Ray Diffraction Study
journal, June 1984

Melting Curve and Equation of State of β‐Fe ₇ N ₃ : Nitrogen in the Core?
journal, April 2019

Nitrogen speciation in upper mantle fluids and the origin of Earth's nitrogen-rich atmosphere
journal, October 2014

High-pressure–high-temperature equation of state of KCl and KBr
journal, June 2012

The birth of the Earth's atmosphere: the behaviour and fate of its major elements
journal, May 1998

Stability and compressibility of a new iron-nitride β -Fe ₇ N ₃ to core pressures: A NEW IRON-NITRIDE β -FE ₇ N ₃
journal, July 2015

Venus’ internal structure, temperature and core composition
journal, April 2012

DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration
journal, May 2015

Investigations on structural, elastic, thermodynamic and electronic properties of TiN, Ti2N and Ti3N2 under high pressure by first-principles
journal, November 2016

Partial melting in the iron–sulfur system at high pressure: A synchrotron X-ray diffraction study
journal, June 2007

First-principles calculations of mechanical properties of TiC and TiN
journal, October 2009

Mineralogy of meteorite groups
journal, March 1997

Synthesis of the Elements in Stars
journal, October 1957

High pressure–high temperature equations of state of neon and diamond
journal, March 2008

Raman study of single crystal anatase TiO2 up to 70 GPa
journal, May 1995

CRC Handbook of Chemistry and Physics
book, June 2014

Pressure induced phase transitions in transition metal nitrides: Ab initio study: Pressure induced phase transitions in transition metal nitrides
journal, June 2011

Phase transition and thermodynamic properties of TiN under pressure via first-principles calculations
journal, October 2011

Density functional theory applied to $V N ∕ Ti N$ multilayers
journal, November 2007

Phase stabilities of self-organized nc-TiN/a-Si3N4 nanocomposites and of Ti1−xSixNy solid solutions studied by ab initio calculation and thermodynamic modeling
journal, February 2008

Assessment of the Hf–N, Zr–N and Ti–N phase diagrams at high pressures and temperatures: balancing between MN and M ₃ N ₄ (M = Hf, Zr, Ti)
journal, March 2004

The nitrogen budget of Earth
journal, September 2015

Conditions of core formation in the earth: Constraints from Nickel and Cobalt partitioning
journal, April 2005

Advanced flat top laser heating system for high pressure research at GSECARS: application to the melting behavior of germanium
journal, September 2008

Strength and elastic moduli of TiN from radial x-ray diffraction under nonhydrostatic compression up to 45 GPa
journal, June 2010

Nitrogen solubility in molten metal and silicate at high pressure and temperature
journal, November 2013

Equations of state and phase boundary for stishovite and CaCl2-type SiO2
journal, May 2018

Oxidation of titanium nitride in room air and in dry O ₂
journal, October 1991

High-pressure highly reduced nitrides and oxides from chromitite of a Tibetan ophiolite
journal, October 2009

Nitrogen Isotopic Composition and Density of the Archean Atmosphere
journal, September 2013

Dynamics of thermochemical plumes: 1. Plume formation and entrainment of a dense layer: THERMOCHEMICAL PLUMES, 1
journal, February 2006

Osbornite, meteoritic titanium nitride
journal, June 1941

Nitrides and carbonitrides from the lowermost mantle and their importance in the search for Earth’s “lost” nitrogen
journal, August 2017

Thermodynamic parameters in the Earth as determined from seismic profiles
journal, September 1981

Silicon nitride equation of state
conference, January 2017

High pressure effects on the iron–iron oxide and nickel–nickel oxide oxygen fugacity buffers
journal, September 2009

Preliminary reference Earth model
journal, June 1981

Pressure-induced phonon frequency shifts in transition-metal nitrides
journal, July 2004

Raman spectroscopy studies on the thermal stability of TiN, CrN, TiAlN coatings and nanolayered TiN/CrN, TiAlN/CrN multilayer coatings
journal, November 2004

The COMPRES/GSECARS gas-loading system for diamond anvil cells at the Advanced Photon Source
journal, September 2008

Fe-N system at high pressure reveals a compound featuring polymeric nitrogen chains
journal, July 2018

Calculated energy-band structures and chemical bonding in titanium and vanadium carbides, nitrides and oxides
journal, January 1988

X-Ray Diffraction under Extreme Conditions at the Advanced Light Source
journal, January 2018

Nitrogen evolution within the Earth's atmosphere–mantle system assessed by recycling in subduction zones
journal, January 2018