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Experimental investigation and modelling of the Na+ mobility in NaLnTiO4 (Ln = La, Nd) ceramics. / Petrov, Andrey A.; Melnikova, Natalia A.; Petrov, Andrey V.; Silyukov, Oleg I.; Murin, Igor V.; Zvereva, Irina A.

In: Ceramics International, Vol. 43, No. 14, 01.10.2017, p. 10861-10865.

Research output: Contribution to journal › Article › peer-review

Harvard

Petrov, AA, Melnikova, NA, Petrov, AV, Silyukov, OI, Murin, IV & Zvereva, IA 2017, 'Experimental investigation and modelling of the Na+ mobility in NaLnTiO4 (Ln = La, Nd) ceramics', Ceramics International, vol. 43, no. 14, pp. 10861-10865. https://doi.org/10.1016/j.ceramint.2017.05.117

APA

Petrov, A. A., Melnikova, N. A., Petrov, A. V., Silyukov, O. I., Murin, I. V., & Zvereva, I. A. (2017). Experimental investigation and modelling of the Na+ mobility in NaLnTiO4 (Ln = La, Nd) ceramics. Ceramics International, 43(14), 10861-10865. https://doi.org/10.1016/j.ceramint.2017.05.117

Vancouver

Petrov AA, Melnikova NA, Petrov AV, Silyukov OI, Murin IV, Zvereva IA. Experimental investigation and modelling of the Na+ mobility in NaLnTiO4 (Ln = La, Nd) ceramics. Ceramics International. 2017 Oct 1;43(14):10861-10865. https://doi.org/10.1016/j.ceramint.2017.05.117

Author

Petrov, Andrey A. ; Melnikova, Natalia A. ; Petrov, Andrey V. ; Silyukov, Oleg I. ; Murin, Igor V. ; Zvereva, Irina A. / Experimental investigation and modelling of the Na+ mobility in NaLnTiO4 (Ln = La, Nd) ceramics. In: Ceramics International. 2017 ; Vol. 43, No. 14. pp. 10861-10865.

BibTeX

@article{d598a4e480cb4c0baab91b06bc684fb4,
title = "Experimental investigation and modelling of the Na+ mobility in NaLnTiO4 (Ln = La, Nd) ceramics",
abstract = "In NaLnTiO4 (Ln = La, Nd) layered perovskite-like compounds, the mobility of sodium ions was studied using impedance spectroscopy and simulated by the molecular dynamics approach. NaLnTiO4 was prepared via a high-temperature solid-state reaction with final annealing at 900 °С. The conductivity was measured using the complex impedance technique between 1 MHz and 100 Hz in the temperature range of 523–923 K. Using the DFT (Density Functional Theory) method, the charges of atoms in the crystal structure were calculated and applied to simulate the sodium atom mobility in NaNdTiO4 and NaLaTiO4 crystals using classical molecular dynamics in the temperature range of 523–923 K. Based on these calculations, the dependence of the diffusion coefficients of sodium atoms on temperature was studied. The mobility of sodium ions in NaLaTiO4 is demonstrated to be higher than that in NaNdTiO4 because of the more ionic characteristic of its bonds.",
keywords = "C - Impedance, C - Ionic conductivity, D - Perovskites, D - Transition metal oxides, Molecular dynamics",
author = "Petrov, {Andrey A.} and Melnikova, {Natalia A.} and Petrov, {Andrey V.} and Silyukov, {Oleg I.} and Murin, {Igor V.} and Zvereva, {Irina A.}",
year = "2017",
month = oct,
day = "1",
doi = "10.1016/j.ceramint.2017.05.117",
language = "English",
volume = "43",
pages = "10861--10865",
journal = "Ceramics International",
issn = "0272-8842",
publisher = "Elsevier",
number = "14",

}

RIS

TY - JOUR

T1 - Experimental investigation and modelling of the Na+ mobility in NaLnTiO4 (Ln = La, Nd) ceramics

AU - Petrov, Andrey A.

AU - Melnikova, Natalia A.

AU - Petrov, Andrey V.

AU - Silyukov, Oleg I.

AU - Murin, Igor V.

AU - Zvereva, Irina A.

PY - 2017/10/1

Y1 - 2017/10/1

N2 - In NaLnTiO4 (Ln = La, Nd) layered perovskite-like compounds, the mobility of sodium ions was studied using impedance spectroscopy and simulated by the molecular dynamics approach. NaLnTiO4 was prepared via a high-temperature solid-state reaction with final annealing at 900 °С. The conductivity was measured using the complex impedance technique between 1 MHz and 100 Hz in the temperature range of 523–923 K. Using the DFT (Density Functional Theory) method, the charges of atoms in the crystal structure were calculated and applied to simulate the sodium atom mobility in NaNdTiO4 and NaLaTiO4 crystals using classical molecular dynamics in the temperature range of 523–923 K. Based on these calculations, the dependence of the diffusion coefficients of sodium atoms on temperature was studied. The mobility of sodium ions in NaLaTiO4 is demonstrated to be higher than that in NaNdTiO4 because of the more ionic characteristic of its bonds.

AB - In NaLnTiO4 (Ln = La, Nd) layered perovskite-like compounds, the mobility of sodium ions was studied using impedance spectroscopy and simulated by the molecular dynamics approach. NaLnTiO4 was prepared via a high-temperature solid-state reaction with final annealing at 900 °С. The conductivity was measured using the complex impedance technique between 1 MHz and 100 Hz in the temperature range of 523–923 K. Using the DFT (Density Functional Theory) method, the charges of atoms in the crystal structure were calculated and applied to simulate the sodium atom mobility in NaNdTiO4 and NaLaTiO4 crystals using classical molecular dynamics in the temperature range of 523–923 K. Based on these calculations, the dependence of the diffusion coefficients of sodium atoms on temperature was studied. The mobility of sodium ions in NaLaTiO4 is demonstrated to be higher than that in NaNdTiO4 because of the more ionic characteristic of its bonds.

KW - C - Impedance

KW - C - Ionic conductivity

KW - D - Perovskites

KW - D - Transition metal oxides

KW - Molecular dynamics

UR - http://www.scopus.com/inward/record.url?scp=85019368240&partnerID=8YFLogxK

U2 - 10.1016/j.ceramint.2017.05.117

DO - 10.1016/j.ceramint.2017.05.117

M3 - Article

AN - SCOPUS:85019368240

VL - 43

SP - 10861

EP - 10865

JO - Ceramics International

JF - Ceramics International

SN - 0272-8842

IS - 14

ER -

ID: 9361590