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Palladium at high pressure and high temperature: A combined experimental and theoretical study

Journal Article · · Journal of Applied Physics
DOI:https://doi.org/10.1063/5.0179469· OSTI ID:2426729
 [1];  [1];  [1];  [2];  [3]
  1. Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
  2. Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Diamond Light Source, Ltd.; Univ. of Valencia (Spain)
  3. Univ. of Valencia (Spain)
+ Show Author Affiliations
Palladium is one of the most important technological materials, yet its phase diagram remains poorly understood. At ambient conditions, its solid phase is face-centered cubic (fcc). However, another solid phase of Pd, body-centered cubic (bcc), was very recently predicted in two independent theoretical studies to occur at high pressures and temperatures. In this work, we report an experimental study on the room-temperature equation of state (EOS) of Pd to a pressure of 80 GPa, as well as a theoretical study on the phase diagram of Pd including both fcc-Pd and bcc-Pd. Our theoretical approach consists in ab initio quantum molecular dynamics (QMD) simulations based on the Z methodology which combines both direct Z method for the simulation of melting curves and inverse Z method for the calculation of solid–solid phase transition boundaries. We obtain the melting curves of both fcc-Pd and bcc-Pd and an equation for the fcc–bcc solid–solid phase transition boundary as well as the thermal EOS of Pd which is in agreement with experimental data and QMD simulations. We uncover the presence of another solid phase of Pd on its phase diagram, namely, random hexagonal close-packed (rhcp), and estimate the location of the rhcp-bcc solid–solid phase transition boundary and the rhcp–fcc–bcc triple point. We also discuss the topological similarity of the phase diagrams of palladium and silver, the neighbor of Pd in the periodic table. We argue that Pd is a reliable standard for shock-compression studies and present the analytic model of its principal Hugoniot in a wide pressure range.
Research Organization:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Organization:
Spanish Ministerio de Ciencia, Innovación y Universidades; USDOE
Grant/Contract Number:
89233218CNA000001
OSTI ID:
2426729
Report Number(s):
LA-UR--23-27546
Journal Information:
Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 7 Vol. 135; ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

References (54)

Crystal‐Polymorphism in One Dimension journal January 1966
Isotherms and Gr�neisen functions for 25 metals journal January 1987
Approximated equations for molar volumes of pure solid fcc metals and their liquids from zero Kelvin to above their melting points at standard pressure journal October 2014
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
X-ray diffraction and H-storage in ultra-small palladium particles journal January 2009
Synthesis of palladium carbides and palladium hydride in laser heated diamond anvil cells journal December 2020
Molecular dynamics simulations of shock melting in single crystal Al and Cu along the principle Hugoniot journal March 2021
Experimental and theoretical confirmation of an orthorhombic phase transition in niobium at high pressure and temperature journal August 2020
Specific volume measurements of Cu, Mo, Pd, and Ag and calibration of the ruby R 1 fluorescence pressure gauge from 0.06 to 1 Mbar journal June 1978
An x-ray study of palladium hydrides up to 100 GPa: Synthesis and isotopic effects journal February 2020
Analytic model of principal Hugoniot at all pressures journal December 2022
Shock standards Cu, Ag, Ir, and Pt in a wide pressure range journal May 2023
Ab initio calculations of structural stability, thermodynamic and elastic properties of Ni, Pd, Rh, and Ir at high pressures journal July 2023
The equations of state of statically compressed palladium and rhodium journal July 2023
DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration journal May 2015
Molecular-dynamics simulations for the shock Hugoniot meltings of Cu, Pd and Pt journal January 1999
A wide-range multiphase equation of state for platinum journal July 2020
Ab initio phase diagram of silver journal September 2021
Z methodology for phase diagram studies: platinum and tantalum as examples journal May 2014
Elastic Constants of Palladium from 4.2-300°K journal June 1960
Relative stability of Cu, Ag, and Pt at high pressures and temperatures from ab initio calculations journal February 2021
Free energies of iron phases at high pressure and temperature: Molecular dynamics study journal September 2021
Erratum: Quantum criticality in NdFe2Ga8 under magnetic field [Phys. Rev. B 103 , 035107 (2021)] journal April 2022
Elastic constants of palladium and β -phase palladium hydride between 4 and 300 K journal August 1979
Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys journal June 1986
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Equations of state of six metals above 94 GPa journal September 2004
Melting and critical superheating journal January 2006
Compression curves of transition metals in the Mbar range: Experiments and projector augmented-wave calculations journal September 2008
Structural and thermodynamic properties of compressed palladium: Ab initio and molecular dynamics study journal April 2011
Stacking-disordered phase of iron in the Earth’s inner core from first principles journal June 2011
High-pressure melting curves of the transition metals Cu, Ni, Pd, and Pt journal February 2013
Ab initio melting curve of osmium journal November 2015
Ab initio phase diagram of iridium journal September 2016
Transport properties of lithium hydride at extreme conditions from orbital-free molecular dynamics journal February 2013
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal April 2008
Electronic Model for the Reverse Isotope Effect in Superconducting Pd-H(D) journal January 1975
Noblest of All Metals Is Structurally Unstable at High Pressure journal January 2007
TOPAS and TOPAS-Academic : an optimization program integrating computer algebra and crystallographic objects written in C++ journal February 2018
Laser-heating system for high-pressure X-ray diffraction at the Extreme Conditions beamline I15 at Diamond Light Source journal October 2018
Main Hugoniot adiabats in the tefis database of thermophysical properties of substances (TEFIS) journal May 2009
Shock wave data interpretation in the TEFIS database journal July 2010
Melting curves of Cu, Pt, Pd and Au under high pressures journal February 2016
High-pressure melting curves of FCC metals Ni, Pd and Pt with defects journal September 2019
Thermophysical Properties of Palladium journal July 2006
Crystallographic Properties of Palladium journal August 2012
A Re-assessment of the Thermodynamic Properties of Palladium journal January 2018
Thermophysical properties of solid phase palladium over a wide temperature range journal May 2013
Ab Initio Phase Diagram of Chromium to 2.5 TPa journal August 2022
Principal Hugoniots of Promethium, Terbium, Thulium, Lutetium, and Actinium in a Wide Pressure Range journal August 2023
Topological Equivalence of the Phase Diagrams of Molybdenum and Tungsten journal January 2020
Ab Initio Phase Diagram of Copper journal May 2021
Shear Moduli of Silicon and Germanium in Semiconducting and Metallic Phases journal November 2002
Phase transitions of palladium under dynamic shock compression journal January 2022

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