Migration of fluorine in fluorapatite - a concerted mechanism

Eleanor E. Jay; Michael J. D. Rushton; Robin W. Grimes

doi:10.1039/c2jm16235k

Migration of fluorine in fluorapatite - a concerted mechanism

Eleanor E. Jay
, Michael J. D. Rushton
, Robin W. Grimes

Imperial College London

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

Abstract

Molecular dynamics simulations, used in conjunction with a set of classical pair potentials, have been employed to investigate the transport of fluorine in fluorapatite. A new coupled interstitial migration mechanism is identified with a migration activation energy of 0.55 eV in the temperature range 1100-1500 K. A full description of the mechanism is provided, which differs markedly from previously proposed vacancy mechanisms for fluorine transport.

Original language	Unknown
Pages (from-to)	6097-6103
Number of pages	7
Journal	Journal of Materials Chemistry
Volume	22
Issue number	13
DOIs	https://doi.org/10.1039/c2jm16235k
Publication status	Published - 2012
Externally published	Yes

Access to Document

10.1039/c2jm16235k

Cite this

@article{9adcbfcc1e76474db47e985a8d69c23f,

title = "Migration of fluorine in fluorapatite - a concerted mechanism",

abstract = "Molecular dynamics simulations, used in conjunction with a set of classical pair potentials, have been employed to investigate the transport of fluorine in fluorapatite. A new coupled interstitial migration mechanism is identified with a migration activation energy of 0.55 eV in the temperature range 1100-1500 K. A full description of the mechanism is provided, which differs markedly from previously proposed vacancy mechanisms for fluorine transport.",

author = "Jay, \{Eleanor E.\} and Rushton, \{Michael J. D.\} and Grimes, \{Robin W.\}",

year = "2012",

doi = "10.1039/c2jm16235k",

language = "Anadnabyddus",

volume = "22",

pages = "6097--6103",

journal = "Journal of Materials Chemistry",

issn = "0959-9428",

publisher = "Royal Society of Chemistry",

number = "13",

}

TY - JOUR

T1 - Migration of fluorine in fluorapatite - a concerted mechanism

AU - Jay, Eleanor E.

AU - Rushton, Michael J. D.

AU - Grimes, Robin W.

PY - 2012

Y1 - 2012

N2 - Molecular dynamics simulations, used in conjunction with a set of classical pair potentials, have been employed to investigate the transport of fluorine in fluorapatite. A new coupled interstitial migration mechanism is identified with a migration activation energy of 0.55 eV in the temperature range 1100-1500 K. A full description of the mechanism is provided, which differs markedly from previously proposed vacancy mechanisms for fluorine transport.

AB - Molecular dynamics simulations, used in conjunction with a set of classical pair potentials, have been employed to investigate the transport of fluorine in fluorapatite. A new coupled interstitial migration mechanism is identified with a migration activation energy of 0.55 eV in the temperature range 1100-1500 K. A full description of the mechanism is provided, which differs markedly from previously proposed vacancy mechanisms for fluorine transport.

U2 - 10.1039/c2jm16235k

DO - 10.1039/c2jm16235k

M3 - Erthygl

SN - 0959-9428

VL - 22

SP - 6097

EP - 6103

JO - Journal of Materials Chemistry

JF - Journal of Materials Chemistry

IS - 13

ER -