Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: An ab-initio and experimental study

Alvares, Ebert; Jerabek, Paul; Shang, Yuanyuan; Santhosh, Archa; Pistidda, Claudio; Heo, Tae Wook; Sundman, Bo; Dornheim, Martin

doi:10.1016/j.calphad.2022.102426

Title: Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: An ab-initio and experimental study

Journal Article · 20 May 2022 · Calphad

DOI: https://doi.org/10.1016/j.calphad.2022.102426 · OSTI ID:1888105

Alvares, Ebert ^[1];

^[1]; Shang, Yuanyuan ^[1]; Santhosh, Archa ^[1]; Pistidda, Claudio ^[1]; Heo, Tae Wook ^[2]; Sundman, Bo ^[3]; Dornheim, Martin ^[1]

Helmholtz-Zentrum Hereon, Geesthacht (Germany)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
OpenCalphad, Gif sur Yvette (France)

We report FeTi-based hydrides have recently re-attracted attention as stationary hydrogen storage materials due to favorable reversibility, good sorption kinetics and relatively low costs compared to alternative intermetallic hydrides. Employing the OpenCalphad software, the thermodynamics of the (FeTi)_1-xH_x (0 ≤ x ≤ 1) system were assessed as a key basis for modeling hydrogenation of FeTi-based alloys. New thermodynamic data were acquired from our experimental pressure-composition-isotherm (PCI) curves, as well as first-principles calculations utilizing density functional theory (DFT). The thermodynamic phase models were carefully selected based on critical analysis of literature information and ab-initio investigations. Key thermodynamic properties such as dissociation pressure, formation enthalpies and phase diagrams were calculated in good agreement to our performed experiments and literature-reported data. This work provides an initial perspective, which can be extended to account for higher-order thermodynamic assessments and subsequently enables the design of novel FeTi-based hydrides. In addition, the assessed thermodynamic data can serve as key inputs for kinetic models and hydride microstructure simulations.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1888105

Report Number(s):: LLNL-JRNL-829865; 1045982

Journal Information:: Calphad, Journal Name: Calphad Journal Issue: N/A Vol. 77; ISSN 0364-5916

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (49)

Effect of the damping function in dispersion corrected density functional theory Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars Journal of Computational Chemistry, Vol. 32, Issue 7 https://doi.org/10.1002/jcc.21759	journal	March 2011
Magnetization of iron hydride Antonov, V. E.; Belash, I. T.; Ponyatovskii, E. G. Physica Status Solidi (a), Vol. 65, Issue 1 https://doi.org/10.1002/pssa.2210650156	journal	May 1981
Thermodynamics of the Ti-H system Arita, M.; Shimizu, K.; Ichinose, Y. Metallurgical Transactions A, Vol. 13, Issue 8 https://doi.org/10.1007/BF02642869	journal	August 1982
The H−Ti (Hydrogen-Titanium) system San-Martin, A.; Manchester, F. D. Bulletin of Alloy Phase Diagrams, Vol. 8, Issue 1 https://doi.org/10.1007/BF02868888	journal	February 1987
CALPHAD Modeling of Metal–Hydrogen Systems: A Review Joubert, J. -M. JOM, Vol. 64, Issue 12 https://doi.org/10.1007/s11837-012-0462-6	journal	October 2012
The thermodynamics of the hydrogen-iron system da Silva, J. R. G.; Stafford, S. W.; McLellan, Rex B. Journal of the Less Common Metals, Vol. 49 https://doi.org/10.1016/0022-5088(76)90052-7	journal	September 1976
Transmission electron microscopy and neutron diffraction studies of Feti-H(D) Schober, T.; Schäfer, W. Journal of the Less Common Metals, Vol. 74, Issue 1 https://doi.org/10.1016/0022-5088(80)90070-3	journal	October 1980
Kinetic and dynamic aspects of rechargeable metal hydrides Goodell, P. D.; Sandrock, G. D.; Huston, E. L. Journal of the Less Common Metals, Vol. 73, Issue 1 https://doi.org/10.1016/0022-5088(80)90352-5	journal	September 1980
Orthorhombic structure of γ-TiFeD≈2 Fischer, P.; Schefer, J.; Yvon, K. Journal of the Less Common Metals, Vol. 129 https://doi.org/10.1016/0022-5088(87)90031-2	journal	February 1987
Deuterium storage in FeTi. Measurement of desorption isotherms and structural studies by means of neutron diffraction Fischer, P.; Hälg, W.; Schlapbach, L. Materials Research Bulletin, Vol. 13, Issue 9 https://doi.org/10.1016/0025-5408(78)90105-8	journal	September 1978
Structural phase transitions of FeTi-deuterides Schefer, J.; Fischer, P.; Hälg, W. Materials Research Bulletin, Vol. 14, Issue 10 https://doi.org/10.1016/0025-5408(79)90005-9	journal	October 1979
Neutron and electron diffraction of the FeTi  D(H) - γ - phase Schäfer, W.; Will, G.; Schober, T. Materials Research Bulletin, Vol. 15, Issue 5 https://doi.org/10.1016/0025-5408(80)90143-9	journal	May 1980
The iron-titanium - hydrogen system: A transmission electron microscope (TEM) study Schober, T. Scripta Metallurgica, Vol. 13, Issue 2 https://doi.org/10.1016/0036-9748(79)90046-2	journal	February 1979
The specific heat of iron titanium hydride at room temperature Wenzl, H.; Pietz, S. Solid State Communications, Vol. 33, Issue 12 https://doi.org/10.1016/0038-1098(80)90781-4	journal	March 1980
SGTE data for pure elements Dinsdale, A. T. Calphad, Vol. 15, Issue 4 https://doi.org/10.1016/0364-5916(91)90030-N	journal	October 1991
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Thermodynamics of Fe–Sm, Fe–H, and H–Sm systems and its application to the hydrogen–disproportionation–desorption–recombination (HDDR) process for the system Fe17Sm2–H2 Zinkevich, M.; Mattern, N.; Handstein, A. Journal of Alloys and Compounds, Vol. 339, Issue 1-2 https://doi.org/10.1016/S0925-8388(01)01990-9	journal	June 2002
A phase-field model for hydride formation in polycrystalline metals: Application to δ-hydride in zirconium alloys Heo, Tae Wook; Colas, Kimberly B.; Motta, Arthur T. Acta Materialia, Vol. 181 https://doi.org/10.1016/j.actamat.2019.09.047	journal	December 2019
First-principles study of hydrogen storage and diffusion in B2 FeTi alloy Nong, Zhi-Sheng; Zhu, Jing-Chuan; Yang, Xia-Wei Computational Materials Science, Vol. 81 https://doi.org/10.1016/j.commatsci.2013.08.060	journal	January 2014
A Calphad-type equation of state for hydrogen gas and its application to the assessment of Rh–H system Joubert, J. -M. International Journal of Hydrogen Energy, Vol. 35, Issue 5 https://doi.org/10.1016/j.ijhydene.2010.01.006	journal	March 2010
Formation of BCC TiFe hydride under high hydrogen pressure Endo, Naruki; Saitoh, Hiroyuki; Machida, Akihiko International Journal of Hydrogen Energy, Vol. 38, Issue 16 https://doi.org/10.1016/j.ijhydene.2013.03.120	journal	May 2013
Thermodynamic modelling of magnetic laves phase in Fe–Ti system using first principle method Santhy, K.; Hari Kumar, K. C. Intermetallics, Vol. 128 https://doi.org/10.1016/j.intermet.2020.106978	journal	January 2021
Some thermodynamic aspects of metal hydrogen systems Flanagan, T. B.; Oates, W. A. Journal of Alloys and Compounds, Vol. 404-406 https://doi.org/10.1016/j.jallcom.2004.11.108	journal	December 2005
Formation and properties of iron titanium hydride Reilly, J. J.; Wiswall, R. H. Inorganic Chemistry, Vol. 13, Issue 1 https://doi.org/10.1021/ic50131a042	journal	January 1974
Algebraic Representation of Thermodynamic Properties and the Classification of Solutions Redlich, Otto; Kister, A. T. Industrial & Engineering Chemistry, Vol. 40, Issue 2 https://doi.org/10.1021/ie50458a036	journal	February 1948
Substitutional effects in TiFe for hydrogen storage: a comprehensive review Dematteis, Erika M.; Berti, Nicola; Cuevas, Fermin Materials Advances, Vol. 2, Issue 8 https://doi.org/10.1039/D1MA00101A	journal	January 2021
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
An overview on TiFe intermetallic for solid-state hydrogen storage: microstructure, hydrogenation and fabrication processes Sujan, G. K.; Pan, Zengxi; Li, Huijun Critical Reviews in Solid State and Materials Sciences, Vol. 45, Issue 5 https://doi.org/10.1080/10408436.2019.1652143	journal	August 2019
Phase diagram and thermodynamic parameters of the quasibinary interstitial alloy Fe_0.5Ti_0.5H_xin equilibrium with hydrogen gas Wenzl, H.; Lebsanft, E. Journal of Physics F: Metal Physics, Vol. 10, Issue 10 https://doi.org/10.1088/0305-4608/10/10/012	journal	October 1980
Neutron diffraction study of α-iron titanium deuteride Thompson, P.; Reidinger, F.; Reilly, J. J. Journal of Physics F: Metal Physics, Vol. 10, Issue 2 https://doi.org/10.1088/0305-4608/10/2/001	journal	February 1980
An X-ray diffraction examination of the FeTi-H₂system Reidinger, F.; Lynch, J. F.; Reilly, J. J. Journal of Physics F: Metal Physics, Vol. 12, Issue 3 https://doi.org/10.1088/0305-4608/12/3/007	journal	March 1982
Neutron diffraction study of β iron titanium deuteride Thompson, P.; Pick, M. A.; Reidinger, F. Journal of Physics F: Metal Physics, Vol. 8, Issue 4 https://doi.org/10.1088/0305-4608/8/4/001	journal	April 1978
Neutron diffraction study of gamma iron titanium deuteride Thompson, P.; Reilly, J. J.; Reidinger, F. Journal of Physics F: Metal Physics, Vol. 9, Issue 4 https://doi.org/10.1088/0305-4608/9/4/001	journal	April 1979
Band theory and Mott insulators: Hubbard U instead of Stoner I Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K. Physical Review B, Vol. 44, Issue 3, p. 943-954 https://doi.org/10.1103/PhysRevB.44.943	journal	July 1991
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO Bengone, O.; Alouani, M.; Blöchl, P. Physical Review B, Vol. 62, Issue 24 https://doi.org/10.1103/PhysRevB.62.16392	journal	December 2000
Diffusion of interstitial hydrogen into and through bcc Fe from first principles Jiang, D. E.; Carter, Emily A. Physical Review B, Vol. 70, Issue 6 https://doi.org/10.1103/PhysRevB.70.064102	journal	August 2004
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
The application of the Rietveld method to a highly strained material with microtwins: TiFeD_1.9 Thompson, P.; Reilly, J. J.; Hastings, J. M. Journal of Applied Crystallography, Vol. 22, Issue 3 https://doi.org/10.1107/S002188988801430X	journal	June 1989
OpenCalphad - a free thermodynamic software Sundman, Bo; Kattner, Ursula R.; Palumbo, Mauro Integrating Materials and Manufacturing Innovation, Vol. 4, Issue 1 https://doi.org/10.1186/s40192-014-0029-1	journal	January 2015
Zar Kenntnis der Okklusion und Diffusion von Gasen durch Metalle Sieverts, Adolf Zeitschrift für Physikalische Chemie, Vol. 60U, Issue 1 https://doi.org/10.1515/zpch-1907-6009	journal	July 1907
Investigation of TiFe Deuteride Structures by Means of Neutron Powder Diffraction and the Mössbauer Effect Schäfer, W.; Lebsanft, E.; Bläsius, A. Zeitschrift für Physikalische Chemie, Vol. 115, Issue 2 https://doi.org/10.1524/zpch.1979.115.2.201	journal	February 1979
Enhancing the Hydrogen Storage Properties of AxBy Intermetallic Compounds by Partial Substitution: A Short Review Lys, Andrii; Fadonougbo, Julien O.; Faisal, Mohammad Hydrogen, Vol. 1, Issue 1 https://doi.org/10.3390/hydrogen1010004	journal	December 2020
The Calphad Method and its role in Material and Process Development Kattner, Ursula R. Tecnologia em Metalurgia Materiais e Mineração, Vol. 13, Issue 1 https://doi.org/10.4322/2176-1523.1059	journal	January 2016

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08 HYDROGEN
36 MATERIALS SCIENCE
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hydrogen storage
metal hydrides
pressure-composition isotherms

Title: Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: An ab-initio and experimental study

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