VALENCE ELECTRON STRUCTURE ANALYSIS OF EQUILIBRIUM AND METASTABLE PHASES OF Al3M(M=Ti, Zr, Hf)

doi:10.3724/SP.J.1037.2011.00742

Acta Metall Sin

2012, Vol. 48

Issue (4): 492-501 DOI: 10.3724/SP.J.1037.2011.00742

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VALENCE ELECTRON STRUCTURE ANALYSIS OF EQUILIBRIUM AND METASTABLE PHASES OF Al₃M(M=Ti, Zr, Hf)

HUANG Lian, GAO Kunyuan, WEN Shengping, HUANG Hui, WANG Wei, NIE Zuoren

College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124

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HUANG Lian, GAO Kunyuan, WEN Shengping, HUANG Hui, WANG Wei, NIE Zuoren. VALENCE ELECTRON STRUCTURE ANALYSIS OF EQUILIBRIUM AND METASTABLE PHASES OF Al₃M(M=Ti, Zr, Hf). Acta Metall Sin, 2012, 48(4): 492-501.

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Abstract The valence electron structure of Al₃M(M=Ti, Zr, Hf) with three crystal structures (L1₂, D0₂₂, D0₂₃) and the corresponding strongest bond energy (E_A) values have been calculated from the empirical electron theory (EET) of solids and molecules. Based on the calculated E_A, the stability of the phases with different structures and the sequence of phase transition have been analyzed semi--quantitatively. The results showed that, the E_A of the equilibrium phases, i.e., D0₂₂-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 E_Aof 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 intermetallic compounds exhibit many excellent characteristics, whereas their phase stability is crucial for application. The E_A is supposed to be a measure for the stability of metastable phase. The calculated E_Aof L1₂ structure implied the phase stability in the order of Al₃Ti3Zr3Hf, which was the same as that from the transition temperatures experimentally. The E_A calculated by EET, therefore, could be a good measure for the stability of metastable phase.

Key words: valence electron structure Al₃M(M=Ti, Zr, Hf) metastable phase phase stability

Received: 30 November 2011

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National Basic Research Program of China (No. 2012CB723307)

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https://www.ams.org.cn/EN/10.3724/SP.J.1037.2011.00742 OR https://www.ams.org.cn/EN/Y2012/V48/I4/492

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