Design of TiCx nanoparticles and their morphology manipulating mechanisms by stoichiometric ratios: Experiment and first-principle calculation. (5th November 2019)

• Record Type: Journal Article
• Authors: Dong, Bai-Xin; Yang, Hong-Yu; Qiu, Feng; Li, Qiang; Shu, Shi-Li; Zhang, Bing-Qi; Jiang, Qi-Chuan
• Is Part Of: Materials & design. Volume 181(2019)
• Publication Date: 2019-11-05
• Subjects: TiCx nanoparticles -- Stoichiometric ratio -- Al/TiCx interface -- Growth mechanisms -- Morphology evolution manipulation; Materials -- Periodicals; Engineering design -- Periodicals; Matériaux -- Périodiques; Conception technique -- Périodiques; Electronic journals; 620.11
• DOI: 10.1016/j.matdes.2019.107951
• Languages: English
• ISSNs: 0264-1275

Abstract

Abstract: The morphology of TiC x nanoparticles is one of the most significant inherent factors that influence their comprehensive performances and extensional applications. However, the design of TiC x nanoparticles and their growth morphologies manipulating in the Al melt are always in challenges, while the stoichiometric ratios controlled synthesis will show a promising prospect. In this study, TiC x ceramic nanoparticles with different stoichiometric ratios ( x = 0.5, 0.625, 0.75, 0.875 and 1.0) were fabricated successfully by combustion synthesis in Al-Ti-C reaction system. Based on the evaluation of nanosized TiC x specific exposed planes in the Al melt, the stoichiometric ratios manipulated the Al/TiC x interface performances, including interfacial stability, the nature of bonding and the interface electron transfer were analyzed via first-principle calculation. With the increasing stoichiometric ratios, the TiC x (100) exposed planes in the Al melt gradually stabilized and became exposed, while the TiC x (111) planes showed poor stability and gradually shrank and disappeared. The corresponding morphology will also evolve from octahedron to truncated-octahedron then spheroid with increasing x . Moreover, those interface performances can be selectively controlled by the stoichiometric ratio of TiC x nanoparticles. Finally, morphologies with specific exposed crystal planes in the Al melt can be effectively designed and manipulated for various applications. Graphical abstract: Unlabelled Image Highlights: TiC x nanoparticles with specific exposed surfaces were in-situ synthesized controllably in Al melt by combustion synthesis. TiC x nanoparticles evolved from octahedrons, truncated-octahedrons to spheroids with the increasing of x from 0.5 to 1.0. The morphology manipulating mechanism of TiC x nanoparticles was revealed by the first principle calculation of the Al/TiC x interface. With x increasing, TiC x (100) in the Al melt gradually stabilized and exposed while (111) planes shrank and disappeared.