Boron rich chalcogenides have been predicted to have excellent properties for optical and
mechanical applications in recent times. In this regard, we report the electronic, optical and …

Quantenchemische Simulationen können unser Verständnis für Phasenübergänge
verbessern, sind aber oft zu teuer für die schwereren Elemente, die eine relativistische …

Phase diagrams have been studied over centuries and applied to explain a variety of
phenomena. In metallurgy, a phase diagram is an encyclopedia of an alloy which includes …

This dissertation work leverages state-of-the-art computational methods and experimental
collaboration to rationally design multinary Chevrel phase (CPs) materials to enable …

The thermophysical properties of metal alloys are often investigated via molecular dynamics
(MD) simulations. An exact and reliable estimation of the thermophysical parameters from …

This thesis addresses theoretical studies of the coupling between electronic, vibrational,
configurational and structural degrees of freedom in metal borides. The effect of external …

The recent discovery of rapid and highquality synthesis of graphene (Gr) at liquid copper
(Cu) catalysts was an important finding toward large-scale commercialization.[1, 2] At …

Accurate mapping of phase transitions boundaries is crucial in accurately modeling the
equation of state of materials. The phase transitions can be structural (solid-solid) driven by …

Equal... The search for new materials has been a quest present in every age since the start
of our recorded history. Nowadays, we seek materials for various reasons. Here are a few …

The normal boiling point (NBP) is a fundamental property of liquids and marks the
intersection of the Gibbs energies of the liquid and the gas phase at ambient pressure. This …