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- W3149305420 abstract "The valence electron structure of Al3M (M =Ti, Zr, Hf) with three crystal structures (L12 ,D 022 ,D 023) and the corresponding strongest bond energy (EA) values have been calculated from the empirical electron theory (EET) of solids and molecules. Based on the calculated EA, the stabil- ity of the phases with different structures and the sequence of phase transition have been analyzed semi-quantitatively. The results showed that, the EA of the equilibrium phases, i.e. ,D 0 22-Al3Ti, D023-Al3Zr and D022-Al3Hf, were 57.7, 71.6 and 75.6 kJ/mol, respectively, which showed the same trend in magnitude with the corresponding melting point. This consistence supports the reliability of EET-based calculation results. Similarly, the EA of Al3Ti, Al3Zr and Al3Hf with three structures have been calculated and the calculated phase transition sequences are the same as the experimental results and those from first-principles calculation. The L12-type metastable phases of three inter- metallic compounds exhibit many excellent characteristics, whereas their phase stability is crucial for application. The EA is supposed to be a measure for the stability of metastable phase. The calculated EA of L12 structure implied the phase stability in the order of Al3Ti<Al3Zr<Al3Hf, which was the same as that from the transition temperatures experimentally. The EA calculated by EET, therefore, could be a good measure for the stability of metastable phase." @default.
- W3149305420 created "2021-04-13" @default.
- W3149305420 creator A5015167913 @default.
- W3149305420 date "2012-01-01" @default.
- W3149305420 modified "2023-09-26" @default.
- W3149305420 title "VALENCE ELECTRON STRUCTURE ANALYSIS OF EQUILIBRIUM AND METASTABLE PHASES OF Al_3M(M=Ti,Zr,Hf)" @default.
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