Thermal expansion of lithium oxide

Kurasawa, T.; Takahashi, Tadashi; Noda, K.; Takeshita, Hidefumi; Nasu, Sh.; Watanabe, Hitoshi

doi:10.1016/0022-3115(82)90434-2

Cited by 26 publications

(13 citation statements)

References 4 publications

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“…It was shown that, under a pressure in the range 0-100 GPa, the disper sion of phonon branches changes, the compressibility increases with an increase in temperature, and the specific heat also increases in agreement with the experimental data obtained in [4,5]. The elastic and thermodynamic properties of Li 2 O at high tempera tures in the range 0-1100 K and at high pressures were investigated by Li et al [6] using the ab initio HartreeFock (HF) method in the basis of the linear combina tion of atomic orbitals (LCAO).…”

Section: Introductionsupporting

confidence: 84%

“…The key parameter of the model is the Debye tem perature, for which Blanco et al [28] proposed the formula that includes the adiabatic modulus of elastic ity B S and Poisson's ratio μ: (4) Here, N a is the number of atoms per formula unit, ប is the reduced Planck constant, k B is the Boltzmann constant, and M is the molar mass.…”

Section: Computational Techniquementioning

confidence: 99%

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Ab initio calculations of the thermodynamic parameters of lithium, sodium, and potassium oxides under pressure

2012

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The parameters of the equation of state and Grüneisen parameters for lithium, sodium, and potas sium oxides have been calculated in the generalized gradient approximation of the density functional theory using a linear combination of atomic orbitals with the CRYSTAL09 software package. The frequencies of long wavelength normal mode vibrations have also been calculated and the dependence of these frequencies on the pressure has been established. The Debye temperature has been determined from the elastic charac teristics of the compounds. The dependences of the Debye temperature, compressibility, thermodynamic potential, entropy, specific heat, thermal expansion coefficient, and thermal conductivity coefficient on the pressure in the range from -3 to -15 GPa and on the temperature have been calculated in the quasi harmonic Debye model. The results obtained are in satisfactory agreement with the available reference and experimen tal data.

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Section: Introductionsupporting

confidence: 84%

Section: Computational Techniquementioning

confidence: 99%

Ab initio calculations of the thermodynamic parameters of lithium, sodium, and potassium oxides under pressure

2012

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“…Whilst they are not directly comparable, we also provide experimental melting points T m for context. Experimental references are: (1) Cazorla et al (2018) ; (2) Lidiard (1980) ; (3) Thomas (1976) ; (4) Catlow et al (1978) ; (5) Dworkin and Bredig (1968) ; (6) Hull et al (1988) ; (7) Kurasawa (1982) ; (8) Dickens et al (1982) ; (9) Hiernaut et al (1993) ; (10) Böhler et al (2014) .…”

Section: Resultsmentioning

confidence: 99%

Structural Aspects of the Superionic Transition in AX2 Compounds With the Fluorite Structure

2021

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Some AX2 binary compounds with the fluorite structure (space group Fm3̄m) are well-known examples of materials exhibiting transitions to ionic superconducting phases at high temperatures below their melting points. Such superionic states have been described as either highly defective crystals or part-crystal, part-liquid states where the A ions retain their crystalline order whilst the X ions undergo partial melting. However, no detailed description of the structure of these phases exists. We present here the results of our investigation of the structural changes that occur during these transitions and the structural characteristics of the resulting superionic materials. This work is based on atomic-scale molecular dynamics modelling methods as well as computational diffraction techniques. We employed a set of empirical potentials representing several compounds with the fluorite structure to investigate any potential-dependent effect. We show the importance of small-scale structure changes, with some local environments showing a hexagonal symmetry similar to what is seen in the scrutinyite structure that has been documented for example in UO2.

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“…The lower band centre of host element X(O,S and Se) in Li 2 Se and Li 2 S in comparison to Li 2 O, facilitated the host structure to expand at much lower temperature. The comparison between the experimental [64,65] and calculated thermal expansion behavior of Li 2 O and Li 2 S is shown in Fig. 7.…”

Section: B Thermodynamics Behaviour Of LI 2 X (X=o S and Se) From Lmentioning

confidence: 99%

“…Color online) The calculated volume thermal expansion coefficient of Li 2 X (X=O,S and Se) compounds. Color online) The calculated and experimental[64,65] fractional change in lattice parameter with temperature of Li 2 X (X=O, S and Se). Color online) The calculated activation energy barrier for Li diffusion along various directions in the unit cell of Li 2 X(X=O, S, Se).…”

mentioning

confidence: 99%

Lithium diffusion in Li2X ( X=O , S, and Se): Ab initio simulations and inelastic neutron scattering measurements

et al. 2019

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We have performed ab-initio lattice dynamics and molecular dynamics studies of Li 2 X (X=O, S and Se) to understand the ionic conduction in these compounds. The inelastic neutron scattering measurements on Li 2 O have been performed across its superionic transition temperature of about 1200 K. The experimental spectra show significant changes around the superionic transition temperature, which is attributed to large diffusion of lithium as well as its large vibrational amplitude. We have identified a correlation between the chemical pressure (ionic radius of X atom) and the superionic transition temperature. The simulations are able to provide the ionic diffusion pathways in Li 2 X.

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Thermal expansion of lithium oxide

Cited by 26 publications

References 4 publications

Ab initio calculations of the thermodynamic parameters of lithium, sodium, and potassium oxides under pressure

Ab initio calculations of the thermodynamic parameters of lithium, sodium, and potassium oxides under pressure

Structural Aspects of the Superionic Transition in AX2 Compounds With the Fluorite Structure

Lithium diffusion in Li2X ( X=O , S, and Se): Ab initio simulations and inelastic neutron scattering measurements

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