Research Projects

Strain induced Cementite decomposition
Motivated by experimentally observed cemenetite decomposition in severely deformed pearlite, the thermodynamic driving force to increase carbon solubility of ferrite and the stability of C-vacancies in cementite under applied uniaxial strain are investigated. Applied true elastic strain of 0.03 gives rise to a factor of 100 increase in the C concentration in ferrite. more
Intrinsic Electronic Interactions in TiNb Alloys
Titanium alloys are widely used in industry due to their superior properties, such as high strength, corrosion resistance, biological compatibility. Here, we study the substitution energy of Nb in Ti and reveal important consequences for the stability of various stable and metastable phases. more
High Accuracy Ab Initio Prediction of Phase Transitions in Ti and TiNb Alloys
Ab initio methods based on DFT are now routinely used to investigate T=0 K properties. In contrast, finite temperature DFT studies are rare and, in particular, limited to approximations such as the quasiharmonic model. In the present study, we investigate the influence of anharmonic excitations—which correspond to phonon-phonon interactions beyond the simple quasiharmonic picture—on the thermodynamics of Ti and TiNb alloys. more
Grain Boundary dynamics from atomistic calculations
The grain structure of a polycrystalline material is a primary determinant of its mechanical properties. Careful control of the evolution of this grain structure during the process of recrystallization is required if alloys are to be optimised for their intended engineering applications. If we are to develop accurate meso-scale models of microstrucutural evolution, we will need a good theoretical understanding of the mobility and migration mechanisms of grain boundaries. more
Multiscale Simulations of Hydrogen embrittlement
Hydrogen induced embrittlement of metals is one of the long standing unresolved problems in Materials Science. A hierarchical multiscale approach is used to investigate the underlying atomistic mechanisms. more
Atomic scale investigation of self-healing mechanisms in metallic materials
Self-healing metallic materials for the practical use are not properly developed despite of their numerous potential applications. We investigate the possibility of designing new self-healing metals by using a hierarchical modeling approach. The present study aims at examining the interaction between nano-cracks and shape memory nano-particles which is an important concept to realize self-heling metals. The knowledge gained from the present study will guide future experimental works. more
Go to Editor View