Compressions of Isotopic Lithium Hydrides

Stephens, D.R.; Lilley, E.

doi:10.1063/1.1655728

Cited by 63 publications

(15 citation statements)

References 11 publications

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“…The obtained structural parameter was compared with the available experimental data and other theoretical results [27][28][29][30][31][32][33][34][35]. Table 1 shows that our calculations underestimate the experimental data of equilibrium lattice parameter and the bulk modulus by 2% and 2.5%, respectively, which are in good agreement with other theoretical values.…”

Section: Structure and Electronic Propertiessupporting

confidence: 83%

Ab initio electronic, dynamic, and thermodynamic properties of isotopic lithium hydrides (6LiH, 6LiD, 6LiT, 7LiH, 7LiD, and 7LiT)

Zhang

Zhao

et al. 2010

Journal of Physics and Chemistry of Solids

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Section: Structure and Electronic Propertiessupporting

confidence: 83%

Ab initio electronic, dynamic, and thermodynamic properties of isotopic lithium hydrides (6LiH, 6LiD, 6LiT, 7LiH, 7LiD, and 7LiT)

Zhang

Zhao

et al. 2010

Journal of Physics and Chemistry of Solids

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“…The obtained values for lattice parameters, the bulk modulus and its first pressure derivatives are given in table 1. Our predicted results for LiH are in good agreement with the experimental values of lattice parameter 'a' (4.083Å) [3] and bulk modulus B 0 (33.6 GPa) [4]. Corresponding to the optimized unit cell lattice constants included in table 3 we have studied structural properties of LiH, LiH+2H and LiH+6H.…”

Section: Resultssupporting

confidence: 81%

Hydrogen storage in LiH: A first principle study

Banger¹,

Nayak²,

Verma³

2014

AIP Conference Proceedings

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First principles calculations have been performed on the Lithium hydride (LiH) using the full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory. We have extended our calculations for LiH+2H and LiH+6H in NaCl structure. The structural stability of three compounds have been studied. It is found that LiH with 6 added Hydrogen atoms is most stable. The obtained results for LiH are in good agreement with reported experimental data. Electronic structures of three compounds are also studied. Out of three the energy band gap in LiH is ~3.0 eV and LiH+2H and LiH+6H are metallic.

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“…As the lightest alkali hydride, lithium hydride (LiH) exits in the rock-salt structure (B1) under normal conditions. Although its electronic, structural and compression properties have been studied extensively [1][2][3][4][5][6][7][8] because of their important usage in thermonuclear and potential energy supplies, there still remain some open issues, among which are the impact of the large zero-point motion, and existence of a rock-salt (B1) to caesium chloride (B2) phase transition, which has been found in all other alkali hydrides [9]. The first issue been addressed by several authors recently [6,[10][11][12][13], and it is found that the zero point motion plays a crucial role in accurately determining the lattice constant and bulk modulus of LiH.…”

Section: Introductionmentioning

confidence: 99%

First principles calculation of phonon dispersion, thermodynamic properties andB1-to-B2 phase transition of lighter alkali hydrides

Chen

Kohlmeyer

2007

J. Phys.: Condens. Matter

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The phonon dispersions of LiD, LiH and NaH for B1 and B2 phases are computed using density-functional perturbation theory (DFPT) with both local density (LDA) and generalized gradient (GGA) approximations. It is found from the phonon dispersion curves that the B2 phase is unstable at low pressure for all the systems considered. From the vibrational free energy, the coefficient of the linear thermal expansion, the heat capacity and the vibrational entropy as a function of temperature at zero pressure are calculated within the framework of the quasiharmonic approximation. Very good agreement is found for these properties except in the case of the GGA at high temperature. The equation of states for NaH B1 and B2 phases at 300 K and the B1-to-B2 phase transition pressure are in excellent agreement with experimental results. The equation of state for the LiH B1 phase agrees well with experiments and recent theoretical calculations. The estimated B1-to-B2 phase transition pressure (308 GPa) is also in good agreement with other theoretical calculations.

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Compressions of Isotopic Lithium Hydrides

Abstract: The compressions of Li7H, Li7D, Li6H, and Li6D were measured to 40 kbar at 23°C. The data fit well to both the simple Born-Mayer model and the Murnaghan equation. The 1-atm compressibilities varied from 2.8 to 2.9 mbar−1. The data do not agree well with other reported results.

Cited by 63 publications

References 11 publications

Ab initio electronic, dynamic, and thermodynamic properties of isotopic lithium hydrides (6LiH, 6LiD, 6LiT, 7LiH, 7LiD, and 7LiT)

Ab initio electronic, dynamic, and thermodynamic properties of isotopic lithium hydrides (6LiH, 6LiD, 6LiT, 7LiH, 7LiD, and 7LiT)

Hydrogen storage in LiH: A first principle study

First principles calculation of phonon dispersion, thermodynamic properties andB1-to-B2 phase transition of lighter alkali hydrides

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