First principles study of gas molecules adsorption on monolayered β-SnSe

For the purpose of exploring the application of two-dimensional (2D) material in the field of gas sensors, the adsorption properties of gas molecules, CO, CO₂, CH₂O, O₂, NO₂, and SO2 on the surface of monolayered tin selenium in β phase (β-SnSe) has been researched by first principles calculation...

Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys

Multicomponent alloys with multiple principal elements including high entropy alloys (HEAs) and compositionally complex alloys (CCAs) are attracting rapidly growing attention. The endless possibilities to explore new alloys and the hope for better combinations of materials properties have stimulated a remarkable number of research works in...

First principles phase diagram calculation for the 2D TMD system WS₂−WTe₂

First principles phase diagram calculations, that included van der Waals interactions, were performed for the bulk transition metal dichalcogenide system (1−X)·WS₂−(X)·WTe₂. To obtain a converged phase diagram, a series of cluster expansion calculations were performed with increasing numbers of structural energies, (N...

Ab Initio-Thermodynamic Modelling of Precipitation Processes in the Aluminium 7XXX Family

This thesis studies precipitation processes in the Aluminium 7000 series using quantum mechanical total energy calculations. The emphasis is laid on studying the energetics of the various transient phases involved in precipitation of the 5 most important strengthening precipitates. Bulk, strain and interface effects are studies separately, in...