The H-Li (hydrogen-lithium) system

Songster, J.; Pelton, Arthur D.

doi:10.1007/bf02668238

Cited by 16 publications

(5 citation statements)

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“…Experimental data for Li-Sn intermetallic compounds from Yin et al [40]. Note that the experimental formation enthalpy of solid LiH is similar to that of solid LiD [41]. where ρ is the atomic density, δ is Dirac's delta function, and Rij = Ri − Rj where Ri is the position of atom i as defined by its nucleus.…”

Section: Static Propertiesmentioning

confidence: 99%

“…We used data from a thermodynamic sub-lattice model [40] to determine the Gibbs energies of liquid (and solid) binary Li-Sn alloys. The experimental data used for D 2 is the same as for H 2 , since the enthalpic differences between D-and H-compounds are negligible [41,56]. Similarly, the data used for liquid and solid LiD is the same as the experimental data for LiH [41,57].…”

Section: Thermodynamic Study Of D 2 Formation In Liquid Li-sn Alloysmentioning

confidence: 99%

“…The experimental data used for D 2 is the same as for H 2 , since the enthalpic differences between D-and H-compounds are negligible [41,56]. Similarly, the data used for liquid and solid LiD is the same as the experimental data for LiH [41,57]. To ensure that the D solubility within liquid Sn is zero under the temperatures of study here, in line with experimental observations of negligible D solubility in Sn [12], we used a simple regular solution model for liquid Sn-D (i.e.…”

Section: Thermodynamic Study Of D 2 Formation In Liquid Li-sn Alloysmentioning

confidence: 99%

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Deuterium addition to liquid Li–Sn alloys: implications for plasma-facing applications

Río

Gautam

Carter³

2019

Nucl. Fusion

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Liquid metals are being explored actively as candidates for plasma-facing components (PFCs) in fusion reactors. Recently, Li–Sn alloys have appeared as promising alternatives that could overcome some of the challenges faced by the well-studied liquid Li system, namely, a vapor pressure that limits the operating temperature and a high hydrogen isotope retention. However, only scarce data (experimental or theoretical) are available concerning the performance of Li–Sn alloys, specifically only for the compositions of Li30Sn70 and Li20Sn80, related to their bonding and retention of deuterium (D). Here, we present a comprehensive, first-principles molecular-dynamics study of static and dynamic properties of liquid Li30Sn70 at various D concentrations. We observe the formation of D2 gas bubbles for β in Li30Sn70Dβ greater than 22.5 along with Li segregation towards D2 bubbles. To understand the effect of Sn addition on D retention in Li–Sn alloys, we perform a thermodynamic evaluation of maximum D retention in Li-rich Li–Sn alloys. Overall, this work will provide useful data and guidance in the development of Li–Sn PFCs in fusion reactors.

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Section: Static Propertiesmentioning

confidence: 99%

Section: Thermodynamic Study Of D 2 Formation In Liquid Li-sn Alloysmentioning

confidence: 99%

Section: Thermodynamic Study Of D 2 Formation In Liquid Li-sn Alloysmentioning

confidence: 99%

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Deuterium addition to liquid Li–Sn alloys: implications for plasma-facing applications

Río

Gautam

Carter³

2019

Nucl. Fusion

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“…U 0,H 2 was computed using DFT as the total electronic energy of a hydrogen molecule in a 10 Å simulation box. The translational, rotational, and vibrational terms were determined via , U trans + rot , normalH 2 = 5 2 R T and U vib , normalH 2 ( T ) = N normalA h ν 2 + N normalA h ν e − β h ν 1 − e − β h ν where N A is Avogadro’s number, h is Planck’s constant, β = ( k B T ) −1 , and ν is the H 2 vibrational frequency. , We determined ν within the harmonic approximation using DFT to be 1.310 × 10 14 s –1 , which corresponds to a zero point energy of ∼26.1 kJ mol –1 , very close to the experimental value of 25.1 kJ mol –1 and the value obtained by Alapati et al with similar DFT calculations. , Since we assume hydrogen behaves as an ideal gas, ( PV ) H 2 = RT . We compute S H 2 using S .25em ( J ⁡ mol − 1 ⁡ K − 1 ) = 29.562647 nobreak0em0.25em⁡ ln nobreak0em.25em⁡ T − 37.482701 which reflects a fitting of NIST-JANAF tabulated values for the entropy of diatomic hydrogen gas for 100 ≤ T (K) ≤ 2000 at 1 bar .…”

Section: Theorymentioning

confidence: 99%

“…The thermodynamics of binary hydrides, M x H y ( M = metal), are relatively well characterized in the literature, both experimentally and computationally. ,− Among the most stable binary hydrides are YH 2 ( T d > 1500 K), ScH 2 ( T d > 1400 K), and the series of rare earth hydrides . Other metal hydrides with high thermodynamic stability have previously operated as neutron moderators, for example, ZrH 2 (LiH) with T d ≈ 1154 K , (1184 K), and titanium ( T d = 916 K for TiH 1.97 , ) and uranium ( T d = 705 K for UH 3 , ) hydrides are currently the preferred materials for long-term tritium storage . Ternary and quaternary metal hydrides have representative stoichiometries M 1, x M 2, y H z and M 1, w M 2,x M 3, y H z .…”

Section: Introductionmentioning

confidence: 99%

First-Principles Screening of Complex Transition Metal Hydrides for High Temperature Applications

Nicholson

Sholl

2014

Inorg. Chem.

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Metal hydrides with enhanced thermodynamic stability with respect to the associated binary hydrides are useful for high temperature applications in which highly stable materials with low hydrogen overpressures are desired. Though several examples of complex transition metal hydrides (CTMHs) with such enhanced stability are known, little thermodynamic or phase stability information is available for this materials class. In this work, we use semiautomated thermodynamic and phase diagram calculations based on density functional theory (DFT) and grand canonical linear programming (GCLP) methods to screen 102 ternary and quaternary CTMHs and 26 ternary saline hydrides in a library of over 260 metals, intermetallics, binary, and higher hydrides to identify materials that release hydrogen at higher temperatures than the associated binary hydrides and at elevated temperatures, T > 1000 K, for 1 bar H2 overpressure. For computational efficiency, we employ a tiered screening approach based first on solid phase ground state energies with temperature effects controlled via H2 gas alone and second on the inclusion of phonon calculations that correct solid phase free energies for temperature-dependent vibrational contributions. We successfully identified 13 candidate CTMHs including Eu2RuH6, Yb2RuH6, Ca2RuH6, Ca2OsH6, Ba2RuH6, Ba3Ir2H12, Li4RhH4, NaPd3H2, Cs2PtH4, K2PtH4, Cs3PtH5, Cs3PdH3, and Rb2PtH4. The most stable CTMHs tend to crystallize in the Sr2RuH6 cubic prototype structure and decompose to the pure elements and hydrogen rather than to intermetallic phases.

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Metal Hydrides

Zhang

Verbraeken

Tassel

et al. 2017

Handbook of Solid State Chemistry

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This chapter discusses the various classes of hydride compounds, with a special focus on saline and metallic hydrides as well as oxyhydrides. It includes the following topics: thermodynamic stability, crystal chemistry, synthesis, and physical properties. The chapter also highlights recent progress in understanding hydride ion mobility in alkaline earth hydrides. It further deals with hydride compounds and in particular those containing alkali, alkaline earth, and transition and rare earth metals. The saline hydrides, that is, AH and AeH2(with ALi, Na, K, Rb, and Cs; AeMg, Ca, Sr, and Ba) are proper ionic materials, in which hydrogen is present as hydride anions, H−. Saline hydrides show many similarities with their halide analogues, especially concerning crystal and electronic structures and, perhaps to a lesser extent, physical attributes such as brittleness, hardness, and optical properties.

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The H-Li (hydrogen-lithium) system

Cited by 16 publications

References 50 publications

Deuterium addition to liquid Li–Sn alloys: implications for plasma-facing applications

Deuterium addition to liquid Li–Sn alloys: implications for plasma-facing applications

First-Principles Screening of Complex Transition Metal Hydrides for High Temperature Applications

Metal Hydrides

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