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Molecular dynamics simulations of Ba1-xGdxF 2+x solid solutions over a wide temperature range : II. Structural characteristics and fluoride ion diffusion. / Gotlib, I. Yu; Murin, I. V.; Piotrovskaya, E. M.; Brodskaya, E. N.

In: Inorganic Materials, Vol. 39, No. 3, 03.2003, p. 291-298.

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

Harvard

Gotlib, IY, Murin, IV, Piotrovskaya, EM & Brodskaya, EN 2003, 'Molecular dynamics simulations of Ba1-xGdxF 2+x solid solutions over a wide temperature range: II. Structural characteristics and fluoride ion diffusion', Inorganic Materials, vol. 39, no. 3, pp. 291-298. https://doi.org/10.1023/A:1022689927798

APA

Gotlib, I. Y., Murin, I. V., Piotrovskaya, E. M., & Brodskaya, E. N. (2003). Molecular dynamics simulations of Ba1-xGdxF 2+x solid solutions over a wide temperature range: II. Structural characteristics and fluoride ion diffusion. Inorganic Materials, 39(3), 291-298. https://doi.org/10.1023/A:1022689927798

Vancouver

Gotlib IY, Murin IV, Piotrovskaya EM, Brodskaya EN. Molecular dynamics simulations of Ba1-xGdxF 2+x solid solutions over a wide temperature range: II. Structural characteristics and fluoride ion diffusion. Inorganic Materials. 2003 Mar;39(3):291-298. https://doi.org/10.1023/A:1022689927798

Author

Gotlib, I. Yu ; Murin, I. V. ; Piotrovskaya, E. M. ; Brodskaya, E. N. / Molecular dynamics simulations of Ba1-xGdxF 2+x solid solutions over a wide temperature range : II. Structural characteristics and fluoride ion diffusion. In: Inorganic Materials. 2003 ; Vol. 39, No. 3. pp. 291-298.

BibTeX

@article{13504d114a044d469af984894ebd9244,
title = "Molecular dynamics simulations of Ba1-xGdxF 2+x solid solutions over a wide temperature range: II. Structural characteristics and fluoride ion diffusion",
abstract = "The atomic-scale structure (pair correlation functions and anion-density distribution) and fluoride-ion diffusion in Ba1-xGdxF 2+x solid solutions are investigated over a wide temperature range, including the superionic transition, by molecular dynamics simulations with Born-Mayer-Huggins pair potentials. According to the simulation results for x > 0.1, both the 4b (cubic site symmetry) and 48i positions accommodate fluorine interstitials (Fi-). Below the superionic transition, the migration of F- ions at low doping levels is dominated by noncollinear jumps between lattice and interstitial sites. Computer simulations confirm that trigonal Gd3+-Fi- dipolar complexes prevail over tetragonal complexes. It is shown using elements of Monte Carlo simulation that the rare-earth ions in the solid solutions have a tendency to aggregate.",
author = "Gotlib, {I. Yu} and Murin, {I. V.} and Piotrovskaya, {E. M.} and Brodskaya, {E. N.}",
note = "Funding Information: ACKNOWLEDGMENTS This work was supported by the Universities of Russia Grants Program (project no. 015.05.01.030) and the Russian Foundation for Basic Research (project no. 01-03-32309).",
year = "2003",
month = mar,
doi = "10.1023/A:1022689927798",
language = "English",
volume = "39",
pages = "291--298",
journal = "Inorganic Materials",
issn = "0020-1685",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "3",

}

RIS

TY - JOUR

T1 - Molecular dynamics simulations of Ba1-xGdxF 2+x solid solutions over a wide temperature range

T2 - II. Structural characteristics and fluoride ion diffusion

AU - Gotlib, I. Yu

AU - Murin, I. V.

AU - Piotrovskaya, E. M.

AU - Brodskaya, E. N.

N1 - Funding Information: ACKNOWLEDGMENTS This work was supported by the Universities of Russia Grants Program (project no. 015.05.01.030) and the Russian Foundation for Basic Research (project no. 01-03-32309).

PY - 2003/3

Y1 - 2003/3

N2 - The atomic-scale structure (pair correlation functions and anion-density distribution) and fluoride-ion diffusion in Ba1-xGdxF 2+x solid solutions are investigated over a wide temperature range, including the superionic transition, by molecular dynamics simulations with Born-Mayer-Huggins pair potentials. According to the simulation results for x > 0.1, both the 4b (cubic site symmetry) and 48i positions accommodate fluorine interstitials (Fi-). Below the superionic transition, the migration of F- ions at low doping levels is dominated by noncollinear jumps between lattice and interstitial sites. Computer simulations confirm that trigonal Gd3+-Fi- dipolar complexes prevail over tetragonal complexes. It is shown using elements of Monte Carlo simulation that the rare-earth ions in the solid solutions have a tendency to aggregate.

AB - The atomic-scale structure (pair correlation functions and anion-density distribution) and fluoride-ion diffusion in Ba1-xGdxF 2+x solid solutions are investigated over a wide temperature range, including the superionic transition, by molecular dynamics simulations with Born-Mayer-Huggins pair potentials. According to the simulation results for x > 0.1, both the 4b (cubic site symmetry) and 48i positions accommodate fluorine interstitials (Fi-). Below the superionic transition, the migration of F- ions at low doping levels is dominated by noncollinear jumps between lattice and interstitial sites. Computer simulations confirm that trigonal Gd3+-Fi- dipolar complexes prevail over tetragonal complexes. It is shown using elements of Monte Carlo simulation that the rare-earth ions in the solid solutions have a tendency to aggregate.

UR - http://www.scopus.com/inward/record.url?scp=3543058288&partnerID=8YFLogxK

U2 - 10.1023/A:1022689927798

DO - 10.1023/A:1022689927798

M3 - Article

AN - SCOPUS:3543058288

VL - 39

SP - 291

EP - 298

JO - Inorganic Materials

JF - Inorganic Materials

SN - 0020-1685

IS - 3

ER -

ID: 88002377