Journal
CHEMICAL PHYSICS
Volume 554, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2021.111405
Keywords
Al/TiC interface; TiC nanoparticles; Contact angle; Dispersion
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This study systematically investigated the effect of interface stacking types, interface elements, contact angle, temperature, and nano-particle size on the dispersion behaviors of TiC nanoparticles in molten Al. The results showed that C-site interfaces with good wettability in molten Al were the most stable structure.
In this paper, the effect of interface stacking types, interface elements, contact angle, temperature, and nano-particle size on dispersion behaviors of TiC nanoparticles in molten Al was systematically investigated. The surface energy, adhesion work, contact angle, interfacial energy and bonding nature of different interfaces were calculated using first-principles method. The results showed that C-site interfaces with good wettability in molten Al were most stable structure. In addition, the further studies of dispersion behaviors indicated that for the Al (1 0 0)/TiC(1 0 0) interface, when the Hamaker constants of Al was 266 zJ, TiC nanoparticles with the radius of 20 similar to 79.30 nm could self-disperse in molten Al at 933 K. However, when impurity elements (Sr, Na, S, Mg, Zn, P, and Cu) were added to molten Al, the adhesion work of Al(1 1 0)/LiC(1 1 0) C-site interface decreased, which resulted in pseudo-dispersion of TiC nanoparticles in Al alloy. The case study provided an important reference for guiding the manufacturing process.
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