Ab initio thermodynamics of zirconium hydrides and deuterides

A review on hydride precipitation in zirconium alloys

“…They found the elastic constants and free energy of formation at several temperatures as well as the phonon band structures. These results are confirmed in a recent DFT study done by Olsson et al [73]. In order to calculate the free energies using ab initio models, a statistical approach using the full phonon density of states and the thermal electron excitations was used.…”

“…In order to calculate the free energies using ab initio models, a statistical approach using the full phonon density of states and the thermal electron excitations was used. The approach is commonly referred to as the quasiharmonic approximation and the method to calculate free energies is described in detail by Olsson et al [73]. The chemical driving forces (the change in free energy from a-Zr to precipitate) to precipitate g and z hydrides at several temperatures were compared by Thuinet and Besson, as shown in Fig.…”

Structure and thermodynamic properties of zirconium hydrides by structure search method and first principles calculations

“…To take into account the temperature effect, the quasi-harmonic approximation theory is used to calculate the Helmholtz free energy, and both contributions of the electron excitation free energy and the phonon are included [5]. The calculations of phonon and the thermal properties were also performed by phonopy [38] package.…”

Molecular dynamics simulations of liquid crystalline phases of dodecyltrimethylammonium chloride

“…Nevertheless, ab-initio calculations such as reported in Olsson et al (2014Olsson et al ( , 2015 may contribute to fill in the gaps, as well as recently performed experiments, cf. Maimaitiyili et al (2015), Maimaitiyili et al (2016).…”