Enthalpies of formation of AlFe: Experiment versus theory

Autor:	Zbigniew Moser, L. Kaufman, R. E. Watson, A.P. Miodownik, K. Rzyman, M. Weinert
Rok vydání:	2000
Předmět:	Paramagnetism Spin polarization Ab initio quantum chemistry methods Chemistry General Chemical Engineering Enthalpy Thermodynamics General Chemistry Calorimetry Standard enthalpy of formation Computer Science Applications Phase diagram Spin-½
Zdroj:	Calphad. 24:309-318
ISSN:	0364-5916
Popis:	Enthalpies of formation for AlFe were determined by solution calorimetry over a wide concentration range (X Al =0.40–0.50) and over a wide temperature interval (T = 296 to 1029 K). The value of enthalpy of formation becomes more negative with deviations from the stoichiometric composition. The temperature dependence of the experimental enthalpy exhibits an unusual maximum of its value at intermediate temperatures. These results will be discussed in relation to ab initio calculations, with particular attention to the spin polarisation energy of elemental Fe and the influence of the magnetic properties of Fe on the correct choice of reference state for paramagnetic AlFe.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::69a94cb18f1a99c36b7b2a8a216b57b8 https://doi.org/10.1016/s0364-5916(01)00007-4 Zobrazit plný text záznamu Full Text from ScienceDirect