🔬 Research Projects

Melting curve calculations up to extreme pressures are essential for predicting materials that sustain nuclear fusion reactors, aerospace, and military applications, and for understanding planetary core structure. We introduce controlled impurities at varying concentrations into pristine metals to predict stable alloys and study their structural, electronic, magnetic, and thermo-mechanical properties under high pressure using DFT and molecular dynamics. Electronic structure and statistical mechanics techniques, together with Machine Learning, are used to predict accurate phase diagrams and compare results with bulk metals.

As temperatures approach the melting point, elastic tensors exhibit a strong temperature dependence — a phenomenon known as premelting softening. We investigate how impurities affect this behaviour and compute thermo-mechanical properties using ab-initio molecular dynamics. The melting behaviour of materials is significantly altered by inclusion of foreign atoms, with implications for high-temperature structural materials.

We predict and characterise novel low-dimensional materials using DFT combined with non-equilibrium Green's function (NEGF) methods and ab-initio MD. Focus areas include quantum transport, nanomechanics, optoelectronics, and magnetism under varied conditions of doping, strain, electric field, and chemical passivation.

Electrides are ionic compounds where trapped electrons serve as anions. We use DFT and ab-initio MD to explore novel electrides from 0D to 3D dimensionality, studying their bulk and facet-dependent surface properties, doping effects, and slab/cleaving models to uncover functional behaviour.