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Title: Characterization of the high-pressure and high-temperature phase diagram and equation of state of chromium

Journal Article · · Scientific Reports
 [1];  [2];  [3];  [4];  [2];  [1]
  1. Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Diamond Light Source, Ltd.
  2. Univ. of Valencia (Spain)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  4. University of Salford, Manchester (United Kingdom)

The high-pressure and high-temperature phase diagram of chromium has been investigated both experimentally (in situ), using a laser-heated diamond-anvil cell technique coupled with synchrotron powder X-ray diffraction, and theoretically, using ab initio density-functional theory simulations. In the pressure–temperature range covered experimentally (up to 90 GPa and 4500 K, respectively) only the solid body-centred-cubic and liquid phases of chromium have been observed. Experiments and computer calculations give melting curves in agreement with each other that can both be described by the Simon–Glatzel equation $$T_{m}(P) = 2136K (1 + P/25.9)^{0.41}$$ In addition, a quasi-hydrostatic equation of state at ambient temperature has been experimentally characterized up to 131 GPa and compared with the present simulations. Both methods give very similar third-order Birch–Murnaghan equations of state with bulk moduli of 182–185 GPa and respective pressure derivatives of 4.74–5.15. According to the present calculations, the obtained melting curve and equation of state are valid up to at least 815 GPa, at which pressure the melting temperature is 9310 K. Finally, from the obtained results, it was possible to determine a thermal equation of state of chromium valid up to 65 GPa and 2100 K.

Research Organization:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
89233218CNA000001
OSTI ID:
1871481
Report Number(s):
LA-UR-21-31495
Journal Information:
Scientific Reports, Vol. 12, Issue 1; ISSN 2045-2322
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
English

References (80)

Equation of state of rhenium and application for ultra high pressure calibration journal January 2014
Generalized Gradient Approximation Made Simple journal October 1996
Melting curve of iron to 290 GPa determined in a resistance-heated diamond-anvil cell journal March 2019
Local-density description of antiferromagnetic Cr journal December 1988
The Melting Curve of Nickel Up to 100 GPa Explored by XAS: MELTING CURVE OF NICKEL UP TO 1 MBAR journal December 2017
Internally-Consistent Thermodynamic Data for Minerals in the System Na2O-K2O-CaO-MgO-FeO-Fe2O3-Al2O3-SiO2-TiO2-H2O-CO2 journal April 1988
Synthesis of bulk chromium hydrides under pressure of up to 120 GPa journal May 2018
Free energies of iron phases at high pressure and temperature: Molecular dynamics study journal September 2021
Melting of tantalum at high pressure determined by angle dispersive x-ray diffraction in a double-sided laser-heated diamond-anvil cell journal October 2003
Volume Measurements on Chromium to Pressure of 30 Kilobars journal November 1965
Generalized separable potentials for electronic-structure calculations journal March 1990
High Melting Points of Tantalum in a Laser-Heated Diamond Anvil Cell journal June 2010
X-ray diffraction measurements of Mo melting to 119 GPa and the high pressure phase diagram journal March 2009
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal January 1998
Xenon melting: Density functional theory versus diamond anvil cell experiments journal August 2006
Melting of Copper and Nickel at High Pressure: The Role of d Electrons journal October 2005
High-Pressure—High-Temperature Polymorphism in Ta: Resolving an Ongoing Experimental Controversy journal June 2010
Equation of state of cubic solids; some generalizations journal August 1968
Relativistic effects on the structural and magnetic properties of iron journal July 1991
High-pressure melting curve of platinum from ab initio Z method journal May 2012
Single crystal toroidal diamond anvils for high pressure experiments beyond 5 megabar journal September 2018
Effect of Hydrostatic Pressure on the Néel Temperature in Chromium journal January 1965
Melting curve of materials: theory versus experiments journal March 2004
Experimental and theoretical confirmation of an orthorhombic phase transition in niobium at high pressure and temperature journal August 2020
In situ characterization of the high pressure – high temperature melting curve of platinum journal September 2019
High-pressure–high-temperature equation of state of KCl and KBr journal June 2012
Microstructures define melting of molybdenum at high pressures journal March 2017
DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration journal May 2015
Spin-density-wave antiferromagnetism in chromium journal January 1988
Systematics of transition-metal melting journal March 2001
The electronic structure of antiferromagnetic chromium journal January 1981
High-pressure melting curves of the transition metals Cu, Ni, Pd, and Pt journal February 2013
Recent progress in simulations of the paramagnetic state of magnetic materials journal April 2016
Author Correction: Thermal equation of state of ruthenium characterized by resistively heated diamond anvil cell journal April 2020
The NiSi melting curve to 70GPa journal August 2014
Fully unconstrained noncollinear magnetism within the projector augmented-wave method journal November 2000
A Practical Review of the Laser-Heated Diamond Anvil Cell for University Laboratories and Synchrotron Applications journal June 2020
Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations journal July 2021
Ground-state properties of third-row elements with nonlocal density functionals journal July 1989
Melting of compressed iron by monitoring atomic dynamics journal January 2013
A Review of the Melting Curves of Transition Metals at High Pressures Using Static Compression Techniques journal April 2021
Ab initio melting curve of osmium journal November 2015
Refinement of the ruby luminescence pressure scale journal February 2003
Melting properties from ab initio free energy calculations: Iron at the Earth's inner-core boundary journal December 2018
Melting, density, and anisotropy of iron at core conditions: new x-ray measurements to 150 GPa journal July 2008
Ultrasoft pseudopotentials applied to magnetic Fe, Co, and Ni: From atoms to solids journal December 1997
Solving Controversies on the Iron Phase Diagram Under High Pressure journal October 2018
Z methodology for phase diagram studies: platinum and tantalum as examples journal May 2014
P–V–T Equation of State of Iridium Up to 80 GPa and 3100 K journal April 2021
Generalization of the Unified Analytic Melt-Shear Model to Multi-Phase Materials: Molybdenum as an Example journal February 2019
High-pressure study of Cr2O3 obtained by high-temperature oxidation by X-ray diffraction and Raman spectroscopy journal March 2001
Equation of state and phase diagram of solid He 4 from single-crystal x-ray diffraction over a large P - T domain journal October 1993
Calculations of Hubbard U from first-principles journal September 2006
Laser-heating system for high-pressure X-ray diffraction at the Extreme Conditions beamline I15 at Diamond Light Source journal October 2018
Neutron Diffraction Study of Cr under High Pressure journal February 1968
Ab Initio Phase Diagram of Copper journal May 2021
Melting of iron determined by X-ray absorption spectroscopy to 100 GPa journal September 2015
Phase diagram of calcium at high pressure and high temperature journal August 2018
Effects of gradient corrections on electronic structure in metals journal September 1990
EosFit7c and a Fortran module (library) for equation of state calculations journal January 2014
TOPAS and TOPAS-Academic : an optimization program integrating computer algebra and crystallographic objects written in C++ journal February 2018
A high-pressure study of Cr 3 C 2 by XRD and DFT* journal July 2020
Thermal expansion of Cr, Mo and W at low temperatures journal May 1978
Theory of Magnetic and Structural Ordering in Iron journal April 1985
Melting of Iron Explored by Electrical Resistance Jump up to 135 GPa journal October 2021
Ferromagnetism and Antiferromagnetism in 3 d Transition Metals journal February 1973
High Pressure Studies of the FCC Chromium Hydride. journal January 1998
The melting curve of Ni to 1 Mbar journal December 2014
Breakdown of the Bardeen–Cooper–Schrieffer ground state at a quantum phase transition journal May 2009
Isothermal compression of bcc transition metals to 100 kbar journal January 1978
Ruby, metals, and MgO as alternative pressure scales: A semiempirical description of shock-wave, ultrasonic, x-ray, and thermochemical data at high temperatures and pressures journal January 2007
Temperature gradients, wavelength-dependent emissivity, and accuracy of high and very-high temperatures measured in the laser-heated diamond cell journal December 2004
High-Pressure Torsion for Pure Chromium and Niobium journal January 2012
Calculated elastic constants and electronic and magnetic properties of bcc, fcc, and hcp Cr crystals and thin films journal August 2000
Lattice Anisotropy in Antiferromagnetic Chromium journal October 1969
Melting of Iron at Earth's Inner Core Boundary Based on Fast X-ray Diffraction journal April 2013
Melting of lead under high pressure studied using second-scale time-resolved x-ray diffraction journal October 2007
High-pressure melting behavior of tin up to 105 GPa journal February 2017
Ab initio melting curve of molybdenum by the phase coexistence method journal May 2007
Topological Equivalence of the Phase Diagrams of Molybdenum and Tungsten journal January 2020

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