Temperature-dependent dissolution and diffusion of H isotopes in iron for nuclear energy applications: First-principles and vibration spectrum predictions

Chen, Qingyuan; Yao, Qinglong; Liu, Yuelin; Han, Quan-Fu; Ding, Fang

doi:10.1016/j.ijhydene.2017.02.133

Cited by 11 publications

(4 citation statements)

References 56 publications

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“…The kinetic isotope effects of H and D at noble metal/alkaline (H 2 O, D 2 O) solution interfaces have been interested in electrochemistry, physical chemistry, and material science. [1][2][3][4][5][6][7][8][9][10] The fundamental kinetic isotope effects of H and D at the interfaces are H replaced by D. The percentage of mass change between H and D is much greater than that between C isotopes, N isotopes, O isotopes, etc. 11 Under-and over-potentially deposited hydrogen (UPD H, OPD H) occupy different adsorption sites and act as two distinguishable electroadsorbed H species, and that only OPD H can contribute to the hydrogen evolution reaction (HER).…”

mentioning

confidence: 99%

Isotopic Shifts of the Frumkin and Temkin Adsorption Isotherms of H and D at Pt/Alkaline Solution Interfaces: Analysis Using the Phase-Shift Method

Chun

2019

J. Electrochem. Soc.

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Due to the superposition of various effects at electrocatalyst/solution interfaces, the Frumkin and Temkin adsorption isotherms of H and D are not readily determined using conventional methods. The phase-shift method is a unique electrochemical impedance spectroscopy technique for studying the linear relationship between the phase shift (90°≥ −ϕ ≥ 0°) for the optimum intermediate frequency vs potential (E) behavior and the fractional coverage (0 ≤ θ ≤ 1) for adsorption vs potential (E) behavior. The Frumkin and Temkin adsorption isotherms (θ vs E) of H and D and their isotopic shifts at Pt/0.1 M LiOH (H 2 O, D 2 O) solution interfaces are determined using the phase-shift method. Over the θ range (i.e., 1 ≥ θ ≥ 0), the kinetic isotope effect (K H/D ) is 3.1 to 3.5 and the standard Gibbs energy ( G θ 0 ) of D is 2.8 to 3.1 kJ mol −1 greater than that of H. The bond dissociation energy for Pt−D 2 O is greater than that for Pt−H 2 O. The rate-determining steps are determined by the recombination step at low θ or E and electrochemical desorption step at high θ or E, sequentially. The isotopic shifts of the Frumkin and Temkin adsorption isotherms of H and D and related electrode kinetic effects are clearly distinguished.

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mentioning

confidence: 99%

Isotopic Shifts of the Frumkin and Temkin Adsorption Isotherms of H and D at Pt/Alkaline Solution Interfaces: Analysis Using the Phase-Shift Method

Chun

2019

J. Electrochem. Soc.

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“…Indirect experimental evidences suggest that H in bcc Fe occupies tetrahedral position, but there is no direct experimental evidence regarding the site occupancy of H atom in bcc Fe . In the recent times, few computational studies have performed to study the behavior of H in bcc Fe. − Their results consistently indicated that H prefers to occupy the tetrahedral position. Until now, few experimental and theoretical studies ,− reported for the H solubility in a wide range of temperature 300–1000 K.…”

Section: Introductionmentioning

confidence: 99%

Adsorption, Absorption, Diffusion, and Permeation of Hydrogen and Its Isotopes in bcc Bulk Fe and Fe(100) Surface: Plane Wave-Based Density Functional Theoretical Investigations

et al. 2019

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The fundamental understanding of adsorption, absorption, diffusion, and permeation of hydrogen and its isotopes is of paramount importance in controlling the hydrogen-induced embrittlement and also very helpful in the selection of barrier materials, which can prevent the permeation of lighter gases. In view of that, we have performed a plane wave-based density functional theoretical calculation to investigate the interaction and dynamical behaviors of hydrogen and its isotopes in body-centered cubic Fe crystalline lattice. The activation barrier energy has been computed using nudge elastic band methods. Zero point energy was incorporated using phonon calculations to capture the isotope effects. The most favorable diffusion path of H atom was observed from one tetrahedral site to the nearest tetrahedral site. The calculated diffusion coefficients, rate constants, and permeability constants are found to be higher for H compared to its heavier isotopes D and T. Further, the diffusion and permeability coefficients of H, D, and T are found to increase with increase in the temperature. The present findings might help in the engineering design of tritium barrier materials.

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“…[21] The accuracy of these calculations are close to and sometimes better than that available from experiments. Many successful cases have been reported in the past decade, such as hydrogen and oxygen in nickel [22] and iron, [23,24] carbon in palladium and palladium alloys, [25] hydrogen in tungsten, [26][27][28][29] and so on. Recently, several researchers have used the first principles calculations to investigate the diffusion path of carbon in tungsten.…”

Section: Introductionmentioning

confidence: 99%

“…This large difference may result from the temperature effect, which has been demonstrated to be an important factor in the accurate calculation of the diffusion parameters by first-principles computations. [22][23][24][25]28,29] Therefore, in this paper, we are going to carry out a systematic first-principles energy and vibration spectrum calculations to investigate the temperature effect on the carbon diffusion in bulk bcc tungsten. [12] 9.22 × 10 −7 1.76 2073-3073 measurements Shepela(1972) [13] 3.45 × 10 −7 1.64 1773-2073 Aleksandrov(1964) [14] 3.00 × 10 −7 2.09 1523-1723 Nakonechnikov(1966) [15] 8.91 × 10 −7 2.32 1473-1873 Rawlings(1981) [16] 3.00 × 10 −4 2.56 1073-1143 First-principles Nguyen-Manh(2009) [30] 1.24 0 calculations Liu(2010) [31] 2.56 × 10 −7 1.46 0 Kong(2012) [32] 1.47 0 Becquart(2012) [33] 1.47 0…”

Section: Introductionmentioning

confidence: 99%

First-principles studies on carbon diffusion in tungsten*

Song¹,

Kong²,

Liu³

2019

Chinese Phys. B

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The carbon diffusivity in tungsten is one fundamental and essential factor in the application of tungsten as plasma-facing materials for fusion reactors and substrates for diamond growth. However, data on this are quite scarce and largely scattered. We perform a series of first-principles calculations to predict the diffusion parameters of carbon in tungsten, and evaluate the effect of temperature on them by introducing lattice expansion and phonon vibration. The carbon atom prefers to occupy octahedral interstitial site rather than tetrahedral interstitial site, and the minimum energy path for its diffusion goes through a tetrahedral site. The temperature has little effect on the pre-exponential factor but a marked effect on the activation energy, which linearly increases with the temperature. Our predicted results are well consistent with the experimental data obtained at high temperature (>1800 K) but significantly larger than the experimental results at low temperature (<1800 K).

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Temperature-dependent dissolution and diffusion of H isotopes in iron for nuclear energy applications: First-principles and vibration spectrum predictions

Cited by 11 publications

References 56 publications

Isotopic Shifts of the Frumkin and Temkin Adsorption Isotherms of H and D at Pt/Alkaline Solution Interfaces: Analysis Using the Phase-Shift Method

Isotopic Shifts of the Frumkin and Temkin Adsorption Isotherms of H and D at Pt/Alkaline Solution Interfaces: Analysis Using the Phase-Shift Method

Adsorption, Absorption, Diffusion, and Permeation of Hydrogen and Its Isotopes in bcc Bulk Fe and Fe(100) Surface: Plane Wave-Based Density Functional Theoretical Investigations

First-principles studies on carbon diffusion in tungsten*

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