Standard

Molecular dynamics simulation of the Ba1-xGdxF2+x system in a wide temperature range. / Gotlib, I. Yu; Murin, I. V.; Piotrovskaya, E. M.

In: Solid State Ionics, Vol. 159, No. 1-2, 03.2003, p. 49-62.

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

Harvard

Gotlib, IY, Murin, IV & Piotrovskaya, EM 2003, 'Molecular dynamics simulation of the Ba1-xGdxF2+x system in a wide temperature range', Solid State Ionics, vol. 159, no. 1-2, pp. 49-62. https://doi.org/10.1016/S0167-2738(03)00028-6

APA

Gotlib, I. Y., Murin, I. V., & Piotrovskaya, E. M. (2003). Molecular dynamics simulation of the Ba1-xGdxF2+x system in a wide temperature range. Solid State Ionics, 159(1-2), 49-62. https://doi.org/10.1016/S0167-2738(03)00028-6

Vancouver

Gotlib IY, Murin IV, Piotrovskaya EM. Molecular dynamics simulation of the Ba1-xGdxF2+x system in a wide temperature range. Solid State Ionics. 2003 Mar;159(1-2):49-62. https://doi.org/10.1016/S0167-2738(03)00028-6

Author

Gotlib, I. Yu ; Murin, I. V. ; Piotrovskaya, E. M. / Molecular dynamics simulation of the Ba1-xGdxF2+x system in a wide temperature range. In: Solid State Ionics. 2003 ; Vol. 159, No. 1-2. pp. 49-62.

BibTeX

@article{346e290c3c1643f88b7a0052f2ff4aa1,
title = "Molecular dynamics simulation of the Ba1-xGdxF2+x system in a wide temperature range",
abstract = "Internal energy, diffusion coefficients, ion-ion correlation functions, anion density and characteristics of ionic motion in barium gadolinium fluoride (Ba1-xGdxF2+x, 00.1, both 4b and 48i positions in the lattice were relatively favorable for interstitial F- ions. At low dopant concentrations, anion migration in the simulated system takes place mainly by the interstitialcy mechanism with noncollinear hops. The computer experiment confirmed that trigonal Gd3+-F- (interstitial) {"}dipole complexes{"} are preferable in comparison with tetragonal ones. Existence of the tendency to clustering of gadolinium ions in the simulated system was also confirmed using elements of Monte Carlo technique.",
keywords = "Barium gadolinium fluoride, Computer simulation, Molecular dynamics, Superionic conductors",
author = "Gotlib, {I. Yu} and Murin, {I. V.} and Piotrovskaya, {E. M.}",
note = "Funding Information: The authors thank the Russian Foundation for Basic Research (grant 01-03-32309) and the Ministry of Education of the Russian Federation “Universities of Russia” program (grant 015.05.01.030) for financial support. ",
year = "2003",
month = mar,
doi = "10.1016/S0167-2738(03)00028-6",
language = "English",
volume = "159",
pages = "49--62",
journal = "Solid State Ionics",
issn = "0167-2738",
publisher = "Elsevier",
number = "1-2",

}

RIS

TY - JOUR

T1 - Molecular dynamics simulation of the Ba1-xGdxF2+x system in a wide temperature range

AU - Gotlib, I. Yu

AU - Murin, I. V.

AU - Piotrovskaya, E. M.

N1 - Funding Information: The authors thank the Russian Foundation for Basic Research (grant 01-03-32309) and the Ministry of Education of the Russian Federation “Universities of Russia” program (grant 015.05.01.030) for financial support.

PY - 2003/3

Y1 - 2003/3

N2 - Internal energy, diffusion coefficients, ion-ion correlation functions, anion density and characteristics of ionic motion in barium gadolinium fluoride (Ba1-xGdxF2+x, 00.1, both 4b and 48i positions in the lattice were relatively favorable for interstitial F- ions. At low dopant concentrations, anion migration in the simulated system takes place mainly by the interstitialcy mechanism with noncollinear hops. The computer experiment confirmed that trigonal Gd3+-F- (interstitial) "dipole complexes" are preferable in comparison with tetragonal ones. Existence of the tendency to clustering of gadolinium ions in the simulated system was also confirmed using elements of Monte Carlo technique.

AB - Internal energy, diffusion coefficients, ion-ion correlation functions, anion density and characteristics of ionic motion in barium gadolinium fluoride (Ba1-xGdxF2+x, 00.1, both 4b and 48i positions in the lattice were relatively favorable for interstitial F- ions. At low dopant concentrations, anion migration in the simulated system takes place mainly by the interstitialcy mechanism with noncollinear hops. The computer experiment confirmed that trigonal Gd3+-F- (interstitial) "dipole complexes" are preferable in comparison with tetragonal ones. Existence of the tendency to clustering of gadolinium ions in the simulated system was also confirmed using elements of Monte Carlo technique.

KW - Barium gadolinium fluoride

KW - Computer simulation

KW - Molecular dynamics

KW - Superionic conductors

UR - http://www.scopus.com/inward/record.url?scp=0037340740&partnerID=8YFLogxK

U2 - 10.1016/S0167-2738(03)00028-6

DO - 10.1016/S0167-2738(03)00028-6

M3 - Article

AN - SCOPUS:0037340740

VL - 159

SP - 49

EP - 62

JO - Solid State Ionics

JF - Solid State Ionics

SN - 0167-2738

IS - 1-2

ER -

ID: 88004103