High-pressure, high-temperature CALPHAD modelling of Ir–Os–Pt system
Source abstract
Abstract
In this paper, we use the CALPHAD method to describe iridium at high pressure and high temperature, based on the Lu's model as revisited by Joubert et al. (Calphad: Comput. Coupling Phase Diagrams Thermochem., 74 (2021) 102304). A comprehensive literature review allowed us to obtain the equation of state for both the solid and liquid phases of Ir. We optimized the ambient-pressure phase diagrams of the Ir-Os and Ir-Pt systems with the experimental data from the literature and calculations performed in this study The successful reproduction of high-pressure experimental data for these alloys for the binary Ir-Os system, suggests a reliable description of both pure elements. Consequently, we can propose, for the first time, an extrapolation of the Ir-Os-Pt ternary diagram based on the descriptions of the binary systems.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: High-pressure geophysics and materials · Rare-earth and actinide compounds · Metallurgical and Alloy Processes
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (75)
Show source-provided references
1. Implementation of a new model for pressure dependence of condensed phases in thermo-calc10.1016/j.calphad.2005.04.001 ↗
2. Modification of Lu's (2005) high pressure model for improved high pressure/high temperature extrapolations. Part I: modeling of platinum at high pressure/high temperature
3. Modification of Lu's (2005) high pressure model for improved high pressure/high temperature extrapolations. Part II: modeling of osmium–platinum system at high pressure/high temperature
4. Thermodynamic modeling of Cr and Cr–H systems up to high temperatures and high pressures10.1016/j.ijhydene.2022.04.245 ↗
5. Tin (sn) at high pressure: review, X-ray diffraction, DFT calculations, and gibbs energy modeling10.1016/j.jallcom.2022.165675 ↗
6. Special quasirandom structures10.1103/PhysRevLett.65.353 ↗
7. Crystal structure and stability of complex precipitate phases in Al-Cu-Mg-(Si) and al-zn-mg alloys10.1016/S1359-6454(01)00229-4 ↗
8. Thermodynamic properties of binary hcp solution phases from special quasirandom structures
9. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
10. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
11. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
12. Assessing the performance of recent density functionals for bulk solids
13. Special points for Brillouin-zone integrations10.1103/PhysRevB.13.5188 ↗
14. Recommended values of temperature on the international temperature scale of 1990 for a selected set of secondary reference points10.1088/0026-1394/33/2/3 ↗
15. Compressibility measurements on iridium10.1016/S0925-8388(00)00767-2 ↗
16. Über die Abhängigkeit des Ausdehnungskoeffizienten fester Körper von der Temperatur10.1002/andp.19153510609 ↗
17. Thermal expansion of iridium from 4.2 to 300°K10.1016/0022-5088(68)90012-X ↗
18. Determination of thermal expansion of germanium, rhodium, and iridium by X-rays10.1107/S056773946800094X ↗
19. Experimentelle Bestimmung der Gitterparameter der Glatinmetalle im Gemperaturbereich von - 190 bis 1709°C
20. High‐temperature thermal expansion of iridium (revised results)10.1063/1.322479 ↗
21. Very high temperature thermophysical properties of solid and liquid vanadium and iridium
22. A molecular dynamics study on iridium10.2478/s11534-007-0011-z ↗
23. Crystallographic properties of iridium10.1595/147106710X493124 ↗
24. Thermal expansion of Ir, Pd, Pt, and V obained in fast pluse-heating experiments
25. Approximated equations for molar volumes of pure solid fcc metals and their liquids from zero kelvin to above their melting points at standard pressure
26. Calculating the melting curves by the thermodynamic data matching method: platinum-group refractory metals (Ru, Os, and Ir)10.1134/S1063784217010145 ↗
27. Temperature-dependent lattice dynamics in iridium
28. Touloukian · 1975
29. Thermal expansion of rhodium, iridium, and palladium at low temperatures10.1007/BF00628279 ↗
30. Thermal expansion of iridium at high temperatures10.1063/1.1661553 ↗
31. The effect of temperature on lattice mechanical properties of noble and transition metals10.1023/B:CJOP.0000024960.14537.dd ↗
32. Concerning the brittleness of iridium: an elastic and electronic view10.1016/j.matchemphys.2011.12.080 ↗
33. Electronic structure and compressibility of metals at high pressures10.1070/PU1969v011n05ABEH003741 ↗
34. R.G. McQueen, S.P. Marsh, J.W. Taylor, J.N. Fritz, W.J. Carter, The Equation of State of Solids from Shock Wave Studies, High Velocity Impact Phenomena, Academic Press1970, pp. 293-417.10.1016/B978-0-12-408950-1.50012-4 ↗
35. S.P. Marsh, LASL Shock Hugoniot Data, University of California Press1980.
36. High-pressure studies on iridium to 30.0 GPa10.1016/0022-3697(82)90045-2 ↗
37. Dynamics of the iridium lattice:experiment and calculation
38. Osmium has the lowest experimentally determined compressibility10.1103/PhysRevLett.88.135701 ↗
39. High-pressure lattice dynamic and thermodynamic properties of Ir by first-principles calculation10.1016/j.physb.2009.09.096 ↗
40. Thermophysical properties of iridium at finite temperature10.1088/1674-1056/25/11/116401 ↗
41. Phase stability and electronic structure of iridium metal at the megabar range10.1038/s41598-019-45401-x ↗
42. Seagle · 2019
43. Equations of state of rhodium, iridium and their alloys up to 70 GPa10.1016/j.jallcom.2019.02.206 ↗
44. P–V–T equation of state of iridium up to 80 GPa and 3100 K10.3390/cryst11040452 ↗
45. Equation of state of iridium: from insight of ensemble theory10.1088/1361-648X/ac93dc ↗
46. Ab initio calculations of structural stability, thermodynamic and elastic properties of Ni, Pd, Rh, and Ir at high pressures10.1063/5.0158737 ↗
47. High-pressure high-temperature stability of hcp-IrxOs1-x(x=0.50 and 0.55) alloys10.1016/j.jallcom.2016.12.207 ↗
48. Temperature dependence of elastic moduli of iridium10.1016/0031-9163(66)90340-4 ↗
49. Temperature dependent lattice mechanical properties of some fcc transition metals
50. Ab initio examination of ductility features of fcc metals10.1103/PhysRevB.79.024106 ↗
51. Thermophysical property measurements of liquid and supercooled iridium by containerless methods10.1007/s10765-005-5585-3 ↗
52. Non-contact thermophysical property measurements of refractory metals using an electrostatic levitator10.1088/0957-0233/16/2/016 ↗
53. Selected values for the densities and molar volumes of the liquid platinum group metals and of the initial melting curves of iridium, rhodium and ruthenium10.1595/205651317X694461 ↗
54. Density of liquid iridium and rhenium from melting up to the critical point10.1007/s10765-020-02709-5 ↗
55. Density measurement and uncertainty evaluation of elemental and alloy liquids using electrostatic levitation10.1016/j.molliq.2024.123979 ↗
56. Ab initio phase diagram of iridium10.1103/PhysRevB.94.094112 ↗
57. Suplemental literature review of binary phase diagrams: Ag-Ho, Ag-Tb, Ag-Y, Cd-Na, Ce-Sn, Co-Dy, Cu-Dy, Cu-Sn, Ir-Pt, Mg-Pb, Mo-Ni, and Sc-Y10.1007/s11669-014-0284-z ↗
58. Experimental investigation of phase equilibria of the Ir-Pt binary system in subsolidus region
59. An investigation of phase separation in the Ir–Pt binary system10.1016/j.jallcom.2009.04.105 ↗
60. Thermodynamics properties of binary alloys of platinum metals II : Ir-Pt system10.1016/0022-5088(83)90319-3 ↗
61. Metals and alloys of the platinum group10.1016/0022-5088(59)90014-1 ↗
62. Bestimmung der Schmelzpunkte von Slatinlegierungen10.1002/andp.19303990104 ↗
63. The Ir-Os (iridium-osmium) system10.1007/BF02667683 ↗
64. Superconductivity of solid solutions of noble metals10.1103/PhysRev.129.182 ↗
65. The osmium-iridium equilibrium diagram
66. Structure of some iridium-osmium alloys10.1007/BF03397984 ↗
67. Crystal structure of [Ir(NH3)5Cl]2[OsCl6]Cl2. Crystal-chemical analysis of the iridium-osmium system10.1007/s10947-006-0241-8 ↗
68. Lattice parameters of some h.c.p. binary alloys of rhenium and osmium: Re-W, Re-Ir, Re-Pt; Os-Ir, Os-Pt10.1016/0022-5088(67)90075-6 ↗
69. High-pressure high-temperature stability of hcp-IrxOs1−x (x = 0.50 and 0.55) alloys10.1016/j.jallcom.2016.12.207 ↗
70. Compressibility of Ir–Os alloys under high pressure10.1016/j.jallcom.2014.09.210 ↗
71. High compressibility of synthetic analogous of binary iridium–ruthenium and ternary iridium–osmium–ruthenium minerals10.1016/j.mtla.2020.100920 ↗
72. Selected values for the densities and molar volumes for the platinum group metals and of the initial melting curves of iridium, rhodium and ruthenium10.1595/205651317X694461 ↗
73. Metals and alloys of the platinum group10.1016/0022-5088(59)90014-1 ↗
74. Electrical resistivity and lattice parameters of sputtered iridium alloys10.1016/0040-6090(87)90245-8 ↗
75. K.V. Yusenko, Personal Communication.