Density functional study of vibrational, thermodynamic and elastic properties of ZrCo and ZrCoX3 (X=H, D and T) compounds

Chattaraj, D.; Parida, S.C.; Dash, Smruti; Majumder, Chiranjib

doi:10.1016/j.jallcom.2014.12.221

Cited by 31 publications

(8 citation statements)

References 61 publications

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“…The space group of ZrCo is Pm-3m numbered 221, and the unit cell has only one lattice constant a = 3.18 Å, which is consistent with previous results [42,43]. When ZrCo is charged with H, it changes to ZrCoH 3 .…”

Section: Basic Lattice Parameters and Vacancy Formation Energiessupporting

confidence: 88%

Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH3

et al. 2021

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Intermetallic alloy ZrCo is a good material for storing tritium (T). However, ZrCo is prone to disproportionation reactions during the process of charging and discharging T. Alloying atoms are often added in ZrCo, occupying the Zr or Co site, in order to restrain disproportionation reactions. Meanwhile, T often decays into helium (He), and the purity of T seriously decreases once He escapes from ZrCo. Therefore, it is necessary to understand the influence of alloying atoms on the basic stability property of He. In this work, we perform systematical ab initio calculations to study the stability property of He in ZrCoH3 (ZrCo adsorbs the H isotope, forming ZrCoH3). The results suggest that the He atom will undergo displacements of 0.31 and 0.12 Å when it substitutes for Co and Zr, respectively. In contrast, the displacements are very large, at 0.67–1.09 Å, for He replacing H. Then, we introduce more than 20 alloying atoms in ZrCo to replace Co and Zr in order to examine the influence of alloying atoms on the stability of He at H sites. It is found that Ti, V, Cr, Mn, Fe, Zn, Nb, Mo, Tc, Ru, Ta, W, Re, and Os replacing Co can increase the substitution energy of H by the He closest to the alloying atom, whereas only Cr, Mn, Fe, Mo, Tc, Ru, Ta, W, Re, and Os replacing Co can increase the substitution energy of H by the He next closest to the alloying atom. The influence of the alloying atom substituting Zr site on the substitution energies is inconspicuous, and only Nb, Mo, Ru, Ta, and W increase the substitution energies of H by the He closest to the alloying atom. The increase in the substitution energy may suggest that these alloy atoms are conducive to fix the He atom in ZrCo and avoid the reduction in tritium purity.

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Section: Basic Lattice Parameters and Vacancy Formation Energiessupporting

confidence: 88%

Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH3

et al. 2021

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“…These first-principle calculations were performed with the density functional theory (DFT) as implemented in the Vienna Ab-initio Simulation Package (VASP). Through summarizing first-principle simulations [ 46 , 48 , 79 , 80 , 81 , 82 , 83 , 84 , 85 , 86 , 87 , 88 , 89 , 90 , 91 , 92 , 93 , 94 , 95 ], it has been shown that, in the ZrCo-H 2 system, the binding of H with Zr (or its substitute elements) shows a strong ion and weak covalence bond, and the binding of H with Co (or its substitute elements) shows a weak ion and strong covalence bond. In addition, the Zr-D distance in the 8e sites of ZrCoD 3 is smaller than the Zr-D distance of ZrD 2 [ 58 ].…”

Section: Effects Of Element Substitution On Anti-disproportionatiomentioning

confidence: 99%

Research Progress on the Anti-Disproportionation of the ZrCo Alloy by Element Substitution

Wang

et al. 2020

Materials

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Hydrogen-induced disproportionation (HID) during the cycles of absorption and desorption leads to a serious decline in the storage capacity of the ZrCo alloy, which has been recognized as the biggest obstacle to its application. Therefore, the prerequisite of a ZrCo application is to solve its anti-disproportionation problem in the field of rapid hydrogen isotope storage. Beyond surface modification and nanoball milling, this work systematically reviews the method of element substitution, which can obviously improve the anti-disproportionation. From a micro angle, as hydrogen atoms that occupy the 8e site in the ZrCoH3 lattice are instable and are considered to be the driving force of disproportionation, researchers believe that element substitution by changing the occupation of hydrogen atoms at the 8e site can improve the anti-disproportionation of the alloy. At present, Ti/Nb substitutions for the Zr terminal among substitute elements have an excellent anti-disproportionation performance. In this work, up-to-date research studies on anti-disproportionation and its disproportionation mechanism of the ZrCo alloy are introduced by combining experiments and simulations. Moreover, the optimization of the alloy based on the occupation mechanism of 8e sites is expected to improve the anti-disproportionation of the ZrCo alloy.

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“…Testing results show that the differences for lattice constants and formation enthalpies are very slight. As an example, the lattice constants for W 0.52 (TaTiVCr) 0.48 using ultra‐soft potentials and the PAW potentials are respectively a = 3.152, 3.151 Å, while formation enthalpies are respectively Δ H = −0.131, −0.130 eV/atom. Considering the comprehensive advantages, PAW potential was used to describe the valence–core interaction in our present investigations and PBE‐GGA approximation was used for exchange‐correlation energy.…”

Section: Theory and Computational Detailsmentioning

confidence: 99%

Thermodynamic Properties of W_x(TaTiVCr)_1−x High‐Entropy(‐Like) Alloy and Influence of Tungsten Content

Yao

Jiang

et al. 2019

Physica Status Solidi (b)

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Based on quasi‐harmonic Debye–Grüneisen model and thermal equation of state, thermodynamic properties of high‐entropy(‐like) alloy Wx(TaTiVCr)1−x (x = 0.30–0.67) phases have been studied by first principles density functional theory calculations combined with special quasi‐random structure (SQS) model, and the influence of W content is predominantly emphasized. Present investigations show that bulk modulus B of Wx(TaTiVCr)1−x declines with increasing temperature, and the softening tendency is similar for various W content, although the strength of Wx(TaTiVCr)1−x demonstrates overall lowering with simultaneous alloying of Ta, Ti, V, and Cr. The thermal expansion coefficient of Wx(TaTiVCr)1−x rises nonlinearly with increasing temperature, and the increase rate is lowered with more W content. The temperature dependence of heat capacity at constant volume CV and constant pressure CP of Wx(TaTiVCr)1−x also exhibits analog behavior at various W content. Thermodynamic entropy of Wx(TaTiVCr)1−x increases dramatically with temperature, and the contribution from electronic entropy, configuration, and vibrational entropy is discussed in detail. In addition, the Debye‐temperature and Grüneisen parameter are also analyzed. The present results are very valuable for optimizing the composition and comprehensive properties of W‐containing high‐entropy(‐like) alloys.

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Density functional study of vibrational, thermodynamic and elastic properties of ZrCo and ZrCoX3 (X=H, D and T) compounds

Cited by 31 publications

References 61 publications

Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH3

Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH3

Research Progress on the Anti-Disproportionation of the ZrCo Alloy by Element Substitution

Thermodynamic Properties of W_x(TaTiVCr)_1−x High‐Entropy(‐Like) Alloy and Influence of Tungsten Content

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Density functional study of vibrational, thermodynamic and elastic properties of ZrCo and ZrCoX3 (X=H, D and T) compounds

Cited by 31 publications

References 61 publications

Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH3

Influence of Alloy Atoms on Substitution Properties of Hydrogen by Helium in ZrCoH3

Research Progress on the Anti-Disproportionation of the ZrCo Alloy by Element Substitution

Thermodynamic Properties of Wx(TaTiVCr)1−x High‐Entropy(‐Like) Alloy and Influence of Tungsten Content

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Thermodynamic Properties of W_x(TaTiVCr)_1−x High‐Entropy(‐Like) Alloy and Influence of Tungsten Content