MOLECULAR DYNAMICS SIMULATION ON THE EVOLUTION OF MICROSTRUCTURES OF LIQUID ZnxAl100−x ALLOYS DURING RAPID SOLIDIFICATION

doi:10.3724/SP.J.1037.2012.00064

Acta Metall Sin

2012, Vol. 48

Issue (8): 907-914 DOI: 10.3724/SP.J.1037.2012.00064

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MOLECULAR DYNAMICS SIMULATION ON THE EVOLUTION OF MICROSTRUCTURES OF LIQUID Zn_xAl_100−x ALLOYS DURING RAPID SOLIDIFICATION

MO Yunfei ¹, LIU Rangsu ¹, LIANG Yongchao ¹, ZHENG Naichao ², ZHOU Lili ¹,TIAN Zean ¹, PENG Ping ²

1. School of Physics and Microelectronics Science, Hunan University, Changsha 410082
2. School of Materials Science and Engineering, Hunan University, Changsha 410082

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MO Yunfei, LIU Rangsu, LIANG Yongchao, ZHENG Naichao, ZHOU Lili,TIAN Zean, PENG Ping. MOLECULAR DYNAMICS SIMULATION ON THE EVOLUTION OF MICROSTRUCTURES OF LIQUID Zn_xAl_100−x ALLOYS DURING RAPID SOLIDIFICATION. Acta Metall Sin, 2012, 48(8): 907-914.

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Abstract

A molecular dynamics simulation of the rapid solidification process of liquid Zn_xAl_100−x (x=25, 50, 75) alloys has been performed, and their microstructural evolutions have been analyzed by means of bond–type index method of Honeycutt–Andersen (H–A) and cluster–type index method. Results show that at the cooling rate of 1×10¹² K/s all rapid solidified alloys are amorphous structures with majority of 1551 bond–type and icosahedronal basic cluster of (12 0 12 0 0 0).In the rapid solidification process, a peak of the number of 1551 bond–type and icosahedronal basic cluster is demonstrated to exist at the special point corresponding to the glass transition temperature (T_g) of alloys. T_g, the glass forming ability (GFA) and the chemical short–range order (PCSRO) drop with the increase in content of Zn of Zn_xAl_100−x (x=25, 50, 75) alloys. Segregation and clustering of Zn and Al atoms in molten and rapid solidified alloys are also detected by PCSRO and visualization analysis.

Key words: liquid Zn–Al alloy rapid solidification molecular dynamics simulation clustering

Received: 13 February 2012

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Supported by National Natural Science Foundation of China (Nos.50871033, 50571037 and 51071065)

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https://www.ams.org.cn/EN/10.3724/SP.J.1037.2012.00064 OR https://www.ams.org.cn/EN/Y2012/V48/I8/907

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