Research Projects

Research Projects

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.

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]
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.

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]
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.

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]
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.

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]
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.

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]
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.

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]
 
loading content