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Molecular dynamics simulations of LixMn2O4 spinel solid solutions with simple potential models. / Gotlib, I. Yu; Murin, I. V.; Piotrovskaya, E. M.

в: Inorganic Materials, Том 39, № 4, 04.2003, стр. 404-408.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Gotlib, IY, Murin, IV & Piotrovskaya, EM 2003, 'Molecular dynamics simulations of LixMn2O4 spinel solid solutions with simple potential models', Inorganic Materials, Том. 39, № 4, стр. 404-408. https://doi.org/10.1023/A:1023240118771

APA

Gotlib, I. Y., Murin, I. V., & Piotrovskaya, E. M. (2003). Molecular dynamics simulations of LixMn2O4 spinel solid solutions with simple potential models. Inorganic Materials, 39(4), 404-408. https://doi.org/10.1023/A:1023240118771

Vancouver

Gotlib IY, Murin IV, Piotrovskaya EM. Molecular dynamics simulations of LixMn2O4 spinel solid solutions with simple potential models. Inorganic Materials. 2003 Апр.;39(4):404-408. https://doi.org/10.1023/A:1023240118771

Author

Gotlib, I. Yu ; Murin, I. V. ; Piotrovskaya, E. M. / Molecular dynamics simulations of LixMn2O4 spinel solid solutions with simple potential models. в: Inorganic Materials. 2003 ; Том 39, № 4. стр. 404-408.

BibTeX

@article{c50b9d05c0284872af8d69e618d224fd,
title = "Molecular dynamics simulations of LixMn2O4 spinel solid solutions with simple potential models",
abstract = "Molecular dynamics simulations of LixMn2O4 (0 < x ≤ 1) spinel solid solutions were carried out with the use of simple pair potentials available in the literature. The results demonstrate that computer simulations using the existing potentials with an exponential repulsion term fail to adequately reproduce appreciable Li+ mobility in a stable (near-zero mobility of the manganese and oxygen ions) crystalline phase. Lennard-Jones potentials make it possible to simulate such a phase at high temperatures (on the order of 1000 K).",
author = "Gotlib, {I. Yu} and Murin, {I. V.} and Piotrovskaya, {E. M.}",
note = "Funding Information: This work was supported by the Universities of Russia Grants Program (project no. 015.05.01.030) and the Netherlands Scientific Council (NWO).",
year = "2003",
month = apr,
doi = "10.1023/A:1023240118771",
language = "English",
volume = "39",
pages = "404--408",
journal = "Inorganic Materials",
issn = "0020-1685",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "4",

}

RIS

TY - JOUR

T1 - Molecular dynamics simulations of LixMn2O4 spinel solid solutions with simple potential models

AU - Gotlib, I. Yu

AU - Murin, I. V.

AU - Piotrovskaya, E. M.

N1 - Funding Information: This work was supported by the Universities of Russia Grants Program (project no. 015.05.01.030) and the Netherlands Scientific Council (NWO).

PY - 2003/4

Y1 - 2003/4

N2 - Molecular dynamics simulations of LixMn2O4 (0 < x ≤ 1) spinel solid solutions were carried out with the use of simple pair potentials available in the literature. The results demonstrate that computer simulations using the existing potentials with an exponential repulsion term fail to adequately reproduce appreciable Li+ mobility in a stable (near-zero mobility of the manganese and oxygen ions) crystalline phase. Lennard-Jones potentials make it possible to simulate such a phase at high temperatures (on the order of 1000 K).

AB - Molecular dynamics simulations of LixMn2O4 (0 < x ≤ 1) spinel solid solutions were carried out with the use of simple pair potentials available in the literature. The results demonstrate that computer simulations using the existing potentials with an exponential repulsion term fail to adequately reproduce appreciable Li+ mobility in a stable (near-zero mobility of the manganese and oxygen ions) crystalline phase. Lennard-Jones potentials make it possible to simulate such a phase at high temperatures (on the order of 1000 K).

UR - http://www.scopus.com/inward/record.url?scp=3442899329&partnerID=8YFLogxK

U2 - 10.1023/A:1023240118771

DO - 10.1023/A:1023240118771

M3 - Article

AN - SCOPUS:3442899329

VL - 39

SP - 404

EP - 408

JO - Inorganic Materials

JF - Inorganic Materials

SN - 0020-1685

IS - 4

ER -

ID: 88003091