Experimental and computational investigations on the AlH 3/AlF3 system

Jon Erling Fonneløp; Marta Corno; Hilde Grove; Eugenio Pinatel; Magnus H. Sørby; Piero Ugliengo; Marcello Baricco; Bjørn C. Hauback

doi:10.1016/j.jallcom.2010.08.147

Experimental and computational investigations on the AlH ₃/AlF₃ system

Jon Erling Fonneløp
, Marta Corno
, Hilde Grove
, Eugenio Pinatel
, Magnus H. Sørby
, Piero Ugliengo
, Marcello Baricco
, Bjørn C. Hauback

Risultato della ricerca: Contributo su rivista › Articolo in rivista › peer review

Abstract

The possibility of changing the thermodynamic properties of AlH ₃, alane, by fluorine anion substitution has been investigated by experimental measurements, ab initio calculations and thermodynamic modelling. No solid solution phases are observed experimentally. In accordance to this the calculations give a positive free energy of mixing for all compositions, showing that a mixed phase is not thermodynamically favourable. Thus fluorine anion substitution does not seem feasible for the alane system.

Lingua originale	Inglese
pagine (da-a)	10-14
Numero di pagine	5
Rivista	Journal of Alloys and Compounds
Volume	509
Numero di pubblicazione	1
DOI	https://doi.org/10.1016/j.jallcom.2010.08.147
Stato di pubblicazione	Pubblicato - 5 gen 2011
Pubblicato esternamente	Sì

Accesso al documento

10.1016/j.jallcom.2010.08.147

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title = "Experimental and computational investigations on the AlH 3/AlF3 system",

abstract = "The possibility of changing the thermodynamic properties of AlH 3, alane, by fluorine anion substitution has been investigated by experimental measurements, ab initio calculations and thermodynamic modelling. No solid solution phases are observed experimentally. In accordance to this the calculations give a positive free energy of mixing for all compositions, showing that a mixed phase is not thermodynamically favourable. Thus fluorine anion substitution does not seem feasible for the alane system.",

keywords = "Energy storage materials, Mechanochemical synthesis, Metal hydrides, Phase diagrams, Thermodynamic modelling, Thermodynamic properties",

author = "Fonnel{\o}p, \{Jon Erling\} and Marta Corno and Hilde Grove and Eugenio Pinatel and S{\o}rby, \{Magnus H.\} and Piero Ugliengo and Marcello Baricco and Hauback, \{Bj{\o}rn C.\}",

note = "Funding Information: This work was supported from the FLYHY project (contract no. 226943 ) under the FP7 Program in the European Commission and by the RENERGI program of the Research Council of Norway . The skilful assistance of the project team at the Swiss-Norwegian beam line (ESRF) is gratefully acknowledged. Fluorsid is acknowledged for providing single phase AlF 3 .",

year = "2011",

month = jan,

day = "5",

doi = "10.1016/j.jallcom.2010.08.147",

language = "English",

volume = "509",

pages = "10--14",

journal = "Journal of Alloys and Compounds",

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TY - JOUR

T1 - Experimental and computational investigations on the AlH 3/AlF3 system

AU - Fonneløp, Jon Erling

AU - Corno, Marta

AU - Grove, Hilde

AU - Pinatel, Eugenio

AU - Sørby, Magnus H.

AU - Ugliengo, Piero

AU - Baricco, Marcello

AU - Hauback, Bjørn C.

N1 - Funding Information: This work was supported from the FLYHY project (contract no. 226943 ) under the FP7 Program in the European Commission and by the RENERGI program of the Research Council of Norway . The skilful assistance of the project team at the Swiss-Norwegian beam line (ESRF) is gratefully acknowledged. Fluorsid is acknowledged for providing single phase AlF 3 .

PY - 2011/1/5

Y1 - 2011/1/5

N2 - The possibility of changing the thermodynamic properties of AlH 3, alane, by fluorine anion substitution has been investigated by experimental measurements, ab initio calculations and thermodynamic modelling. No solid solution phases are observed experimentally. In accordance to this the calculations give a positive free energy of mixing for all compositions, showing that a mixed phase is not thermodynamically favourable. Thus fluorine anion substitution does not seem feasible for the alane system.

AB - The possibility of changing the thermodynamic properties of AlH 3, alane, by fluorine anion substitution has been investigated by experimental measurements, ab initio calculations and thermodynamic modelling. No solid solution phases are observed experimentally. In accordance to this the calculations give a positive free energy of mixing for all compositions, showing that a mixed phase is not thermodynamically favourable. Thus fluorine anion substitution does not seem feasible for the alane system.

KW - Energy storage materials

KW - Mechanochemical synthesis

KW - Metal hydrides

KW - Phase diagrams

KW - Thermodynamic modelling

KW - Thermodynamic properties

UR - https://www.scopus.com/pages/publications/77958022948

U2 - 10.1016/j.jallcom.2010.08.147

DO - 10.1016/j.jallcom.2010.08.147

M3 - Article

SN - 0925-8388

VL - 509

SP - 10

EP - 14

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

IS - 1