Defect formation energetics at the grain boundary in CuInSe2 using first-principles calculations

Mass transport in CuInSe2 from first principles

The wide scatter in experimental results has not allowed drawing solid conclusions on selfdiffusion in the chalcopyrite CuInSe2 (CIS). In this work, the defect-assisted mass transport mechanisms operating in CIS are clarified using first-principles calculations. We present how the stoichiometry of the material and temperature affect the dominant diffusion mechanisms. The most mobile species in ...

Mechanics of defect transport in tungsten from first-principles calculations

p, li {white-space: prewrap;} Tungsten (W) is an important material for high temperature applications due to its refractory nature. However, like all transition metals from the VI-A group, W suffers from low-temperature brittleness and lack of ductility, which severely limits its use as a structural material. Tungsten’s mechanical properties can be enhanced by alloying with elements with d-elec...

First principles study on vacancy formation and diffusion behaviors in α-Al2O3 grain boundary

First Principles Calculations

Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...

3(111) grain boundary of body-centered cubic Ti-Mo and Ti-V alloys: First-principles and model calculations

The energetics and atomic structures of 3[11̄0](111) grain boundary (GB) of body-centered cubic (bcc) Ti-Mo and Ti-V alloys are investigated using density-functional-theory calculations and virtual crystal approximation. The electron density in bcc structure and the atomic displacements and excess energy of the GB are correlated to bcc-ω phase stability. Model calculations based on pairwise inte...