Atomic Structures of Titanium Carbide Nanoparticles during
Cooling Process
Y. Lv1, P.D. Hodgson1, L. Kong1, W. Gao1
1Institute for Frontier Materials, Deakin University, Waurn Ponds, 3216, Australia
e: lyana@deakin.edu.au
The metal nanoparticles, as the object which nano-science concerns, have
attracted much attention due to their specific properties which are different to the bulk
metals. Understanding the property of the metal nanoparticles is meaningful for the
potential application for metal development. Although there are some investigations on
the nanoparticles of unitary metal elements, such as gold [1], and binary metal clusters,
such as Al-Ni [2], the relationship between the structure and formation conditions of
the metal carbides nanoparticles, such as titanium carbides, is still unclear.
In this study, the structures of TiC nanoparticles with different size during the
cooling process are investigated by molecular dynamics simulation. Titanium carbide
clusters ranging from 80 to 5000 atoms are processed in discussion at various cooling
rate. The NaCl-crystalline, glassy clusters and polycrystalline structure are formed with
different cooling rates, respectively, for large particles. The solidification points of
particles with different sizes and the dependence on cooling rate are investigated.
Acknowledgement: This paper was made possible by a Deakin University
Postgraduate Research Scholarship.
Reference
[1] B.S. Bas, M.J. Ford and M.B. Cortie, J. Phys.: Condens. Matter 55, 18 (2006).
[2] A. Ovrutsky and A. Prokhoda, Comput. Mater. Sci. 79, 193 (2013).