First-principles study of hydrogen storage and diffusion in B2 FeTi alloy

Nong, Zhi-Sheng; Zhu, Jingchuan; Yang, Xia-Wei; Cao, Yong; Lai, Zhonghong; Liu, Yong

doi:10.1016/j.commatsci.2013.08.060

Cited by 26 publications

(11 citation statements)

References 28 publications

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“…The permutation of distributing up to six H atoms in both octahedral sites produces 20 distinguished compounds. Our calculations (see Table S1 in the Supporting Information) show that the lowest formation energy for adding a given number of H atoms into the α unit cell lattice is obtained when the H atoms are the furthest apart from each other as possible and preferentially located in Fe 2 Ti 4 sites, agreeing with the findings from Nong et al [31].…”

Section: Ground State Analysissupporting

confidence: 89%

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

Alvares,

Jerabek,

Shang

et al. 2021

Preprint

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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−x Hx (0 ≤ x ≤ 1) system were assessed within the Calphad (CALculation of PHAse Diagrams) framework as a key basis for modeling hydrogenation of FeTi-based alloys. Thermodynamic data were acquired from our experimental pressurecomposition-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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Section: Ground State Analysissupporting

confidence: 89%

“…1 a). DFT calculations [31] demonstrated that the Ti 4 Fe 2 octahedral configuration has a more negative hydrogen absorption energy compared to Ti 2 Fe 4 and thus is more likely to host a hydrogen atom, which agrees with ND experiments [19]. The order parameter (Q) indicates the ordering of Fe and Ti in the bcc-like lattice.…”

Section: Feti-hydridessupporting

confidence: 78%

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

Alvares,

Jerabek,

Shang

et al. 2021

Preprint

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“…However, hydrogen storage is a challenging task [2]. Among the various storage materials, alloys and intermetallic compounds such as FeTi [3], Mg 3 TiNi 2 [4], and Zr(Cr 0.5 Ni 0.5 ) 2 [5] have been taken as promising materials for hydrogen storage due to their high volume density, safety, and reversibility [6]. In particular, high-entropy alloys (HEAs) with a body-centered cubic (BCC) structure have become one of the most developed groups of new materials [7].…”

Section: Introductionmentioning

confidence: 99%

A DFT Study of Hydrogen Storage in High-Entropy Alloy TiZrHfScMo

Shen

Jiang

et al. 2019

Nanomaterials

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In recent years, high-entropy alloys have been proposed as potential hydrogen storage materials. Despite a number of experimental efforts, there is a lack of theoretical understanding regarding the hydrogen absorption behavior of high-entropy alloys. In this work, the hydrogen storage properties of a new TiZrHfScMo high-entropy alloy are investigated. This material is synthesized successfully, and its structure is characterized as body-centered cubic. Based on density functional theory, the lattice constant, formation enthalpy, binding energy, and electronic properties of hydrogenated TiZrHfScMo are all calculated. The calculations reveal that the process of hydrogenation is an exothermic process, and the bonding between the hydrogen and metal elements are of covalent character. In the hydrogenated TiZrHfScMo, the Ti and Sc atoms lose electrons and Mo atoms gain electrons. As the H content increases, the <Ti–H> bonding is weakened, and the <Hf–H> and <Mo–H> bonding are strengthened. Our calculations demonstrate that the TiZrHfScMo high-entropy alloy is a promising hydrogen storage material, and different alloy elements play different roles in the hydrogen absorption process.

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“…Based on the Open Calphad software (https://www.opencalphad.com/, accessed on 28 August 2023), Alvares et al [13] explored the same properties for FeTi 1−x H x (0 ≤ x ≤ 1) alloys and acquired new thermodynamic data via first-principles calculations, which facilitated the subsequent study of new-type FeTi-based hydrides. Nong et al [14] probed the relevant mechanical parameters of FeTi alloys by first-principles calculations, as well as hydrogen diffusion behavior, and the same method was applied to calculate the activation energy of hydrogen diffusion within octahedron interstices, and the calculated activation energy was 2.92 eV. Benyelloul et al [15] successfully obtained elastic constants of FeTi intermetallic via the stress-strain curve and calculated the shear modulus, Young's modulus, anisotropic factors, and Poisson's ratio.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Predictions of Structure, Mechanics, Dislocation, and Electronics Properties of FeTi Alloy at High Pressure

Zhang,

Chen,

Wang

et al. 2023

Metals

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The influences of applied pressure on the structure, mechanics, dislocation, and electronics properties of an FeTi hydrogen storage alloy are theoretically investigated via first-principles calculations. The lattice parameter ratio, elastic constant, Young’s modulus, bulk modulus, shear modulus, ductile/brittle, Poisson’s ratio, anisotropy, Cauchy pressure, yield strength, Vickers hardness and energy factor are discussed versus applied pressure. The results show that the FeTi alloy exhibits good mechanical stability under applied pressure between 0 and 50 GPa, and the mechanical properties are significantly improved under applied pressure, like the resistances to elastic, bulk, and shear deformations, the material ductility and metallicity, as well as Vickers hardness and yield strength. Moreover, the electronic structures reveal that the FeTi alloy has metallic properties and the structural stability of the FeTi hydrogen storage alloy is enhanced at high pressure. This work provides significant value for high-pressure applications of FeTi alloys in hydrogen storage and supply fields.

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First-principles study of hydrogen storage and diffusion in B2 FeTi alloy

Cited by 26 publications

References 28 publications

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

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

A DFT Study of Hydrogen Storage in High-Entropy Alloy TiZrHfScMo

Theoretical Predictions of Structure, Mechanics, Dislocation, and Electronics Properties of FeTi Alloy at High Pressure

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