Project title: Development of Interatomic Potentials for the Study of Carbon Nitride Growth Mechanisms

In the past few years, a great deal of attention of the world-wide physics, chemistry and materials science communities has been paid to the synthesis of b -C3N4 crystal that had been theoretically predicted to be even harder than diamond. Furth er theoretical studies have been carried out to find ot her carbon nitride isomeric structures, and raised a number of questions about their stability and hardness. Meanwhile, there are increasing disappointments among the experimentalists as no credible evidence of b -C3N4 crystal has yet been found. The difficulties encountered probably result from the lack of systematic studies on the formation mechanism (as far as we know su ch studies have not been carried out). This project aims at fulfilling such a need. To understand the growth mechanisms, it is necessary to calculate the energies of various atomic arrangements during the growth processes. The ab intio method is an accurate method for calculating the energies. However, the ab intio method is too computationally intensive for understanding various aspects of the growth kinetics. To solve this problem, it is necessary to develop classical inter atomic potentials which can used to calculate the energies. The aim of this project is to study various issues in developing a classical interatomic potentials which can be used to study the growth mechanisms of carbon nitrides. This project should assist experimentalists (especially in our university) to obtain optimal technological parameters and new insights for the synthesis of crystalline carbon nitride materials.

Prof K S Chan (apkschan@cityu.edu.hk),
Prof R Q Zhang (aprqz@cityu.edu.hk)

Suitable for: M.Phil./Ph.D.