Redefining Bond Order and Development of Factory Empirical Interatomic Potential For Carbon
Ibnu Syuhada (a), NUJ Hauwali, A Momang Yusuf, Ahmad Rosikhin, Fatimah A Noor, Toto Winata (*)
a) Department of Physics, Institut Teknologi Bandung, Physics of Electronic Materials Research Division, PECVD Lab. Ganesha 10, Bandung 40132, Indonesia
* toto[at]fi.itb.ac.id
Abstract
In this recent work, we develop new empirical interatomic potential for the construction of carbon materials. We started by expressing an explicit form of incorporate energy and the local environment to redefine bond order, allowing increased accuracy of computation to be realistic. As a result, we show comparisons of calculations with experiments and other methods for cohesive energy, bond length, mechanical properties, including phonon. The work limitations are also discussed for future use.
Keywords: bond order, empirical interatomic potental, local environment
Topic: Theoretical and Analysis in Materials