Standard

Molecular dynamics simulation of fluorite- and tysonite-type solid electrolytes. / Gotlib, I. Yu; Piotrovskaya, E. M.; Murin, I. V.

In: Computational Materials Science, Vol. 36, No. 1-2, 05.2006, p. 73-78.

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

Harvard

Gotlib, IY, Piotrovskaya, EM & Murin, IV 2006, 'Molecular dynamics simulation of fluorite- and tysonite-type solid electrolytes', Computational Materials Science, vol. 36, no. 1-2, pp. 73-78. https://doi.org/10.1016/j.commatsci.2004.12.078

APA

Gotlib, I. Y., Piotrovskaya, E. M., & Murin, I. V. (2006). Molecular dynamics simulation of fluorite- and tysonite-type solid electrolytes. Computational Materials Science, 36(1-2), 73-78. https://doi.org/10.1016/j.commatsci.2004.12.078

Vancouver

Gotlib IY, Piotrovskaya EM, Murin IV. Molecular dynamics simulation of fluorite- and tysonite-type solid electrolytes. Computational Materials Science. 2006 May;36(1-2):73-78. https://doi.org/10.1016/j.commatsci.2004.12.078

Author

Gotlib, I. Yu ; Piotrovskaya, E. M. ; Murin, I. V. / Molecular dynamics simulation of fluorite- and tysonite-type solid electrolytes. In: Computational Materials Science. 2006 ; Vol. 36, No. 1-2. pp. 73-78.

BibTeX

@article{796d0c136d974ca78d96945e75f0b3e1,
title = "Molecular dynamics simulation of fluorite- and tysonite-type solid electrolytes",
abstract = "Ba1-xGdxF2+x, Sr1-xGd xF2+x, and Sr1-xLaxF2+x systems with fluorite-type structure (0 < x < 0.25), and La 1-xBaxF3-x system with tysonite-type structure (x = 0 and x = 0.0185) were simulated by the constant-temperature molecular dynamics (MD) method in the temperature range T = 500-2100 K that includes the superionic transition and melting points. A simple Born-Mayer-Huggins model potential was used. The internal energy, anion diffusion coefficients, spatial distribution and characteristics of movement of fluoride ions were calculated. For Ba1-xGdxF2+x, a satisfactory agreement between simulation results and experimental data was obtained, while for the Sr-containing systems, the model potential should be improved substantially. For La1-xBaxF3-x, it was found that to reproduce properties of the superionic phase satisfactorily, defects are to be included explicitly in the model, and when that is done, already a simple model gives a good agreement with experiment; thus, it is confirmed that properties of tysonite-type phases are sensitive to nature and concentration of defects.",
keywords = "Computer simulation, Fluorites, Lanthanum fluoride, Molecular dynamics, Solid electrolytes, Solid solutions, Tysonites",
author = "Gotlib, {I. Yu} and Piotrovskaya, {E. M.} and Murin, {I. V.}",
note = "Funding Information: The work was supported by the “Universities of Russia” scientific program (the project UR.05.01.033).",
year = "2006",
month = may,
doi = "10.1016/j.commatsci.2004.12.078",
language = "English",
volume = "36",
pages = "73--78",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",
number = "1-2",

}

RIS

TY - JOUR

T1 - Molecular dynamics simulation of fluorite- and tysonite-type solid electrolytes

AU - Gotlib, I. Yu

AU - Piotrovskaya, E. M.

AU - Murin, I. V.

N1 - Funding Information: The work was supported by the “Universities of Russia” scientific program (the project UR.05.01.033).

PY - 2006/5

Y1 - 2006/5

N2 - Ba1-xGdxF2+x, Sr1-xGd xF2+x, and Sr1-xLaxF2+x systems with fluorite-type structure (0 < x < 0.25), and La 1-xBaxF3-x system with tysonite-type structure (x = 0 and x = 0.0185) were simulated by the constant-temperature molecular dynamics (MD) method in the temperature range T = 500-2100 K that includes the superionic transition and melting points. A simple Born-Mayer-Huggins model potential was used. The internal energy, anion diffusion coefficients, spatial distribution and characteristics of movement of fluoride ions were calculated. For Ba1-xGdxF2+x, a satisfactory agreement between simulation results and experimental data was obtained, while for the Sr-containing systems, the model potential should be improved substantially. For La1-xBaxF3-x, it was found that to reproduce properties of the superionic phase satisfactorily, defects are to be included explicitly in the model, and when that is done, already a simple model gives a good agreement with experiment; thus, it is confirmed that properties of tysonite-type phases are sensitive to nature and concentration of defects.

AB - Ba1-xGdxF2+x, Sr1-xGd xF2+x, and Sr1-xLaxF2+x systems with fluorite-type structure (0 < x < 0.25), and La 1-xBaxF3-x system with tysonite-type structure (x = 0 and x = 0.0185) were simulated by the constant-temperature molecular dynamics (MD) method in the temperature range T = 500-2100 K that includes the superionic transition and melting points. A simple Born-Mayer-Huggins model potential was used. The internal energy, anion diffusion coefficients, spatial distribution and characteristics of movement of fluoride ions were calculated. For Ba1-xGdxF2+x, a satisfactory agreement between simulation results and experimental data was obtained, while for the Sr-containing systems, the model potential should be improved substantially. For La1-xBaxF3-x, it was found that to reproduce properties of the superionic phase satisfactorily, defects are to be included explicitly in the model, and when that is done, already a simple model gives a good agreement with experiment; thus, it is confirmed that properties of tysonite-type phases are sensitive to nature and concentration of defects.

KW - Computer simulation

KW - Fluorites

KW - Lanthanum fluoride

KW - Molecular dynamics

KW - Solid electrolytes

KW - Solid solutions

KW - Tysonites

UR - http://www.scopus.com/inward/record.url?scp=33645028453&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2004.12.078

DO - 10.1016/j.commatsci.2004.12.078

M3 - Article

AN - SCOPUS:33645028453

VL - 36

SP - 73

EP - 78

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

IS - 1-2

ER -

ID: 88001382