Effect of Superheated Temperature and Cooling Rate on the Solidification of Undercooled Ti Melt

doi:10.11900/0412.1961.2017.00402

Acta Metall Sin

2018, Vol. 54

Issue (6): 844-850 DOI: 10.11900/0412.1961.2017.00402

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Effect of Superheated Temperature and Cooling Rate on the Solidification of Undercooled Ti Melt

Dandan FAN, Junfeng XU, Yanan ZHONG, Zengyun JIAN(

)

School of Materials and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China

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Dandan FAN, Junfeng XU, Yanan ZHONG, Zengyun JIAN. Effect of Superheated Temperature and Cooling Rate on the Solidification of Undercooled Ti Melt. Acta Metall Sin, 2018, 54(6): 844-850.

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Abstract

Undercooling is an important parameter to characterize the process of solidification and the physical properties of the melt. However, the traditional experimental conditions do not provide mature technical conditions and experimental platforms for the study of this subject. Molecular dynamics simulation method can not only study the experimental process and the organization structure, but also break through the limited conditions of the laboratory, and provide advanced prediction for scientific research. In order to study the influences of superheated temperature and cooling rate on the undercooling of the homogeneous nucleation and the solidified structure, the solidification of undercooled Ti melt was studied by molecular dynamics simulation in this work; and the solidified structure was then analyzed by the radial analysis, the H-A key type analysis and the largest groups of cluster analysis. The results show that, the nucleation undercooling of Ti melt increases with the rise of superheated temperature. In the undercooling vs temperature curve there are two inflection points at 2100 K (T₁) and 2490 K (T₂), which correspond to the breaking-start temperature and breaking-end temperature for bond pair of nucleation cluster. In this temperature range, the number of nucleation clusters decreases with rise of temperature. When the superheated temperature is higher than T₂, the nucleation undercooling approaches a constant. On the other hand, the nucleation undercooling of Ti melt increases with the accelerate of cooling rate until an anomalous structure is formed, and in the numbers of the bonds of the structure vs different cooling rate curves, the number of 1541, 1551 and 1431 bond types gradually adds with cooling rate going up. In addition, when the cooling rate is less than 1.0×10¹¹ K/s, the hcp and bcc inlaid crystalline structures are obtained after the solidification of Ti melt. When the cooling rate is greater than or equal to 1.0×10¹³ K/s, two kinds of crystalline structure are reduced, and the microstructures are mainly amorphous. When the cooling rate ranges between 1.0×10¹¹ K/s and 1.0×10¹³ K/s, its structure is a mixture of crystalline and amorphous. From the results of radial distribution, H-A bond type and atomic cluster analysis, it was found that the critical cooling rate for amorphous structure is determined as 1.0×10¹³ K/s.

Key words: undercooling solidification homogeneous nucleation molecular dynamics

Received: 25 September 2017

ZTFLH:

TG113.12

Fund: Supported by National Natural Science Foundation of China (No.51671151) and Science and Technology Program of Shaanxi Province (No.2016KJXX-87)

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	Dandan FAN
	Junfeng XU
	Yanan ZHONG
	Zengyun JIAN

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https://www.ams.org.cn/EN/10.11900/0412.1961.2017.00402 OR https://www.ams.org.cn/EN/Y2018/V54/I6/844

Fig.1 Melting point simulated by embedded atom method (EAM) potential function

Table 1 Crystallization temperature T_cand undercooling ΔT of melt Ti from cooling under different T_s(K)

Fig.2 Potential energies of Ti system vs temperature under different superheated temperatures T_s

Fig.3 ΔT as a function of T_s for Ti melt

Fig.4 The potential energy vs temperature of the melt Ti under different cooling rates R_c

Fig.5 ΔT-lgR_ccurve of Ti melt

Fig.6 Radial distribution function curve of Ti solidified under different R_c

Fig.7 Numbers of the bonds in the structure of metal Ti solidified under different R_c

Table 2 T_c and ΔT of the melt Ti under different R_c

Table 3 Total number of atoms in the final configuration and crystalline clusters after solidification under different R_c

Fig.8 Microstructures of Ti melt after solidification under R_c=1.0×10^9.8 K/s (a), R_c=1.0×10¹⁰ K/s (b), R_c=1.0×10^10.5 K/s (c), R_c=1.0×10¹¹ K/s (d), R_c=1.0×10^11.5 K/s (e), R_c=1.0×10¹² K/s (f), R_c=1.0×10^12.5 K/s (g), R_c=1.0×10¹³ K/s (h), R_c=1.0×10^13.5 K/s (i), R_c=1.0×10¹⁴ K/s (j), R_c=1.0×10^14.5 K/s (k) and R_c=1.0×10¹⁵ K/s (l) (Yellow for bcc structure, purple for hcp structure, the blank for amorphous. Insets show the enlarged views)

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