Thermodynamic properties and phonon density of states of Na2Mo2O7 using heat capacity measurements from 5.7 to 310 K

Musikhin, A.E.; Bespyatov, M.A.; Shlegel, V.N.; Grigorieva, V. D.

doi:10.1016/j.jallcom.2020.154592

Cited by 9 publications

(12 citation statements)

References 33 publications

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“…The detailed analysis of these data shows that our calculation results of the temperature‐dependent DFPT lattice dynamics of Δ H , Δ F , and S per chemical formula are in good agreement with the previous theoretical results, which were predicted by A.E. Musikhin et al, [ 40 ] using the inverse reconstruction of phonon density of states from experimental heat capacity data.…”

Section: Resultssupporting

confidence: 89%

“…The detailed analysis of these data shows that our calculation results of the temperature-dependent DFPT lattice dynamics of ΔH, ΔF, and S per chemical formula are in good agreement with the previous theoretical results, which were predicted by A.E. Musikhin et al, [40] using the inverse Table 6. Thermodynamic functions of Na 2 Mo 2 O 7 single crystal (molar mass M ¼ 349.86 g mol À1 ), namely, temperature-dependence of heat capacity, entropy, internal energy, and Helmholtz free energy.…”

Section: Thermodynamic Propertiessupporting

confidence: 90%

“…There are two types of curves (

C_{normalp}

C_{normalv}

) including four sets of data plotted in Figure 7d, the first is the isobaric heat capacity

C_{normalp}

obtained by the QHA method in the temperature range of 0–840 K, the second is the experimental

C_{normalp}

between 0 and 310 K; the third is the isocratic heat capacity

C_{normalv}

obtained by the abovementioned harmonic approximation method in the temperature range of 0–840 K, which has been included in the previous part of this section, the fourth line is the

C_{normalv}

data predicted by A.E. Musikhin et al [ 40 ] through the inverse reconstruction phonon density of states from the experimental heat capacity.…”

Section: Resultsmentioning

confidence: 99%

“…S [ J K À1 mol À1 ] S [40] H-H 0 [kJ mol À1 ] Ref. [40] -(F-F 0 ) [kJ mol À1 ] R e f . [40] 0 0.00 0 0.0 0.00 0 0 The quasi-harmonic approximation (QHA) is employed to get isobaric heat capacity.…”

Section: Thermodynamic Propertiesmentioning

confidence: 99%

“…[40] -(F-F 0 ) [kJ mol À1 ] R e f . [40] 0 0.00 0 0.0 0.00 0 0 The quasi-harmonic approximation (QHA) is employed to get isobaric heat capacity. In this method, the force constants of 11 volume points are simulated using the optimized crystal lattice parameters.…”

Section: Thermodynamic Propertiesmentioning

confidence: 99%

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The Structural, Lattice Dynamic, Thermodynamic, and Mechanical Characterization of Na₂Mo₂O₇ Crystal by First‐Principles

Gao

Zhang

et al. 2022

Physica Status Solidi (b)

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The structural, electronic, lattice dynamic, thermodynamic, and mechanical properties of disodium dimolybdate (Na2Mo2O7) are studied using first‐principles. First, for the crystal structure, the calculated structural parameters have a standard deviation of less than 1.7% compared with the experimental results. Then, the calculated electronic energy band and density of states reveal that Na2Mo2O7 is an insulator and its bandgap is about 2.87 eV. In addition, the linear response method is used to study the lattice dynamics, and the complete phonon dispersion curve, infrared spectra, Raman shift, Born effective charge, and longitudinal optical–transverse optical (LO–TO) splitting characteristic for Na2Mo2O7 are presented for the first time; its thermodynamic properties are worked out based on the phonon density of states (PDOS). Furthermore, the result of elastic anisotropy shows the title compound is a highly anisotropic material. The calculation results in this article are conducive to the development of Na2Mo2O7 and provide guidelines for further experimental research to a certain extent.

show abstract

Section: Resultssupporting

confidence: 89%

Section: Thermodynamic Propertiessupporting

confidence: 90%

“…There are two types of curves (

C_{normalp}

C_{normalv}

) including four sets of data plotted in Figure 7d, the first is the isobaric heat capacity

C_{normalp}

obtained by the QHA method in the temperature range of 0–840 K, the second is the experimental

C_{normalp}

between 0 and 310 K; the third is the isocratic heat capacity

C_{normalv}

obtained by the abovementioned harmonic approximation method in the temperature range of 0–840 K, which has been included in the previous part of this section, the fourth line is the

C_{normalv}

data predicted by A.E. Musikhin et al [ 40 ] through the inverse reconstruction phonon density of states from the experimental heat capacity.…”

Section: Resultsmentioning

confidence: 99%

Section: Thermodynamic Propertiesmentioning

confidence: 99%

Section: Thermodynamic Propertiesmentioning

confidence: 99%

See 3 more Smart Citations

The Structural, Lattice Dynamic, Thermodynamic, and Mechanical Characterization of Na₂Mo₂O₇ Crystal by First‐Principles

Gao

Zhang

et al. 2022

Physica Status Solidi (b)

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Green molten salt synthesis and Li-ion storage performance of sodium dimolybdate

Zhu¹,

Kamali²

2020

Journal of Alloys and Compounds

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An MMC-based cryogenic calorimeter with a massive sodium molybdate crystal absorber for neutrinoless double beta decay searches

Kim

Sharma

et al. 2022

J. Inst.

Self Cite

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Sodium molybdate crystals are excellent scintillating target material that can be used to investigate the neutrinoless double beta decay of 100Mo. Because this material contains Na nuclei, it could also be used to clarify the contribution of Na in the controversial claim of dark matter observation by the DAMA/LIBRA experiment. Recent developments have allowed the growth of sodium molybdate crystals of several hundred grams, which makes it possible to build large scale experiments. Therefore, a cryogenic calorimeter with a crystal of significant mass, which can exploit the excellent energy resolution from thermal signals and particle identification using the scintillation signals, is highly desired. We have developed a cryogenic calorimeter with a cylindrical sodium molybdate crystal of 178 g with dimensions of 4 cm (height) × 4 cm (diameter) coupled to a metallic magnetic calorimeter (MMC). The detector was also equipped with a light detector with a thin Ge absorber to detect scintillation signals. The detector test measurements showed excellent energy resolution and particle discrimination using dual detection of heat and light signals, and thus demonstrate that the crystal is a promising tool for searching for rare phenomena events. Details of the detector development with the massive sodium molybdate crystal are discussed in this paper along with the performance results from test measurements.

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Thermodynamic properties and phonon density of states of Na2Mo2O7 using heat capacity measurements from 5.7 to 310 K

Cited by 9 publications

References 33 publications

The Structural, Lattice Dynamic, Thermodynamic, and Mechanical Characterization of Na₂Mo₂O₇ Crystal by First‐Principles

The Structural, Lattice Dynamic, Thermodynamic, and Mechanical Characterization of Na₂Mo₂O₇ Crystal by First‐Principles

Green molten salt synthesis and Li-ion storage performance of sodium dimolybdate

An MMC-based cryogenic calorimeter with a massive sodium molybdate crystal absorber for neutrinoless double beta decay searches

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Thermodynamic properties and phonon density of states of Na2Mo2O7 using heat capacity measurements from 5.7 to 310 K

Cited by 9 publications

References 33 publications

The Structural, Lattice Dynamic, Thermodynamic, and Mechanical Characterization of Na2Mo2O7 Crystal by First‐Principles

The Structural, Lattice Dynamic, Thermodynamic, and Mechanical Characterization of Na2Mo2O7 Crystal by First‐Principles

Green molten salt synthesis and Li-ion storage performance of sodium dimolybdate

An MMC-based cryogenic calorimeter with a massive sodium molybdate crystal absorber for neutrinoless double beta decay searches

Contact Info

Product

Resources

About

The Structural, Lattice Dynamic, Thermodynamic, and Mechanical Characterization of Na₂Mo₂O₇ Crystal by First‐Principles

The Structural, Lattice Dynamic, Thermodynamic, and Mechanical Characterization of Na₂Mo₂O₇ Crystal by First‐Principles