Jakob Blomqvist

TL;DR: The atomic simulation environment (ASE) provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.

TL;DR: Using density functional theory to estimate the free energy of intermediates during the discharge and charge of the battery, a reaction free energy diagram is introduced and possible origins of the overpotential for both processes are identified.

TL;DR: In this paper, a systematic ab initio study of the elastic and thermodynamic properties of γ -ZrH, δ - ZrH 1.5, γ-ZrD, and δ − ZrD 2.5 was performed using the frozen core projector augmented wave (PAW) approach and a generalised gradient approximated (GGA) exchange correlation functional.

TL;DR: In this paper, an ab initio-based density functional theory study of the thermodynamic and structural properties of titanium hydrides was conducted using the quasi-harmonic approximation (QHA).

TL;DR: In this paper, the formation and dissolution of hydrides in commercially pure zirconium powder in-situ using high-energy synchrotron X-ray radiation was investigated.