TY - JOUR

T1 - A molecular dynamics simulation of lithium fluoride: Volume phase and nanosized particle

AU - Andreev, O. L.

AU - Raskovalov, A. A.

AU - Larin, A. V.

PY - 2010

Y1 - 2010

N2 - The PC GAMESS package was used to obtain interionic pair potentials for lithium fluoride. A molecular dynamics simulation of the volume phase and nanosized LiF particle was performed. The temperatures of fusion and self-diffusion coefficients of the volume phase and lithium fluoride nanoparticle were found; for the volume phase, they were close to the experimental data. The temperature of fusion of a particle ∼2 Å in diameter decreased by ∼600 K. The possibility of a considerable increase in ionic conductivity over the temperature range 520-1122 K was demonstrated for nanosized LiF. © 2010 Pleiades Publishing, Ltd.

AB - The PC GAMESS package was used to obtain interionic pair potentials for lithium fluoride. A molecular dynamics simulation of the volume phase and nanosized LiF particle was performed. The temperatures of fusion and self-diffusion coefficients of the volume phase and lithium fluoride nanoparticle were found; for the volume phase, they were close to the experimental data. The temperature of fusion of a particle ∼2 Å in diameter decreased by ∼600 K. The possibility of a considerable increase in ionic conductivity over the temperature range 520-1122 K was demonstrated for nanosized LiF. © 2010 Pleiades Publishing, Ltd.

UR - https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=tsmetrics&SrcApp=tsm_test&DestApp=WOS_CPL&DestLinkType=FullRecord&KeyUT=000275891700010

UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=77649176492

U2 - 10.1134/S0036024410010103

DO - 10.1134/S0036024410010103

M3 - Article

VL - 84

SP - 48

EP - 52

JO - Russian Journal of Physical Chemistry A

JF - Russian Journal of Physical Chemistry A

SN - 0036-0244

IS - 1

ER -