Predicting the formation enthalpies of binary intermetallic compounds

Autor:	B.X. Liu, Ruifeng Zhang, S.H. Sheng
Rok vydání:	2007
Předmět:	Transition metal Ab initio quantum chemistry methods Computational chemistry Chemistry Enthalpy Intermetallic General Physics and Astronomy Thermodynamics Binary number Experimental data Physical and Theoretical Chemistry
Zdroj:	Chemical Physics Letters. 442:511-514
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2007.06.031
Popis:	A model is improved for predicting the formation enthalpies of binary transition metal systems and testified by comparing with the recently reported experimental data. The predictions by the improved model are in better agreement with 362 experimental data while comparing with Miedema’s theory. In addition, the predictive ability has also been addressed by comparing with ab initio calculations. A systematic analysis shows that the improved model is a reliable semi-quantitative method for predicting the formation enthalpy of intermetallic compounds with a reasonable statistical precise.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ef0555fdf39c164355c45a86428332cf https://doi.org/10.1016/j.cplett.2007.06.031 Zobrazit plný text záznamu Full Text from ScienceDirect