Current Research Topics

My research focuses on atomistic computer modeling and simulations of the structure and properties of grain boundaries, interfaces, dislocations and other lattice defects in technologically important materials. The simulations utilize various computational approaches ranging from ab initio electronic structure calculations through real-space tight-binding methods to state-of-the-art empirical potentials that allow modeling of large systems and complex phenomena. The development of the computational methods and their integration into a multiscale hierarchy is an integral part of the research. The principal goal of our studies is to build a bridge between basic physics and engineering of materials.

Current research topics:

• Development and applications of bond-order potentials for materials with covalent and mixed metallic-covalent type of bonding.
• Atomic and electronic structure of interfaces and dislocations.
• Atomic and mesoscopic processes of deformation and fracture and link to solid mechanics analyses.
• Mechanism of brittle-ductile transition.