Mechanical properties and hydrogen diffusion behaviors of metal hydrides from molecular dynamics simulations

F Yu, X Xiang, C Xu, X Zu, S Hu - International Journal of Hydrogen Energy, 2024 - Elsevier
Based on density functional theory calculations, the elastic mechanical properties and
kinetic diffusion behaviors of hydrogen in cubic and tetragonal metal hydrides MH 2 (M= Y …

Atomic structure, mechanical quality, and thermodynamic property of TiHx phases

CP Liang, HR Gong - Journal of Applied Physics, 2013 - pubs.aip.org
Titanium hydrides TiH x (x= 1, 1.25, 1.5, 1.75, and 2) with the cubic fluorite-type (face-
centered cubic, δ phase) and face-centered-tetragonal (ε phase, c/a< 1; γ phase, c/a> 1) …

Ab initio thermodynamics investigation of titanium hydrides

PAT Olsson, J Blomqvist, C Bjerkén… - Computational materials …, 2015 - Elsevier
We report the results of an ab initio-based density functional theory study of the
thermodynamic and structural properties of titanium hydrides. The thermodynamic modelling …

Effect of high heating rate on thermal decomposition behaviour of titanium hydride (TiH2) powder in air

A Rasooli, MA Boutorabi, M Divandari… - Bulletin of Materials …, 2013 - Springer
DTA and TGA curves of titanium hydride powder were determined in air at different heating
rates. Also the thermal decomposition behaviour of the aforementioned powder at high …

Surface and phase transformation characteristics of titanium hydride film under irradiation of pulsed ion beam

Y Liu, W Xiang, G Zhang, B Wang - Applied surface science, 2013 - Elsevier
Titanium hydride films irradiated by intense pulsed ion beam have been investigated by
using scanning electronic microscopy, surface profilometer, X-ray diffraction and secondary …

Effects of tritium content on lattice parameter, 3He retention, and structural evolution during aging of titanium tritide

XS Zhou, Q Liu, L Zhang, SM Peng, XG Long… - International journal of …, 2014 - Elsevier
Abstract Effects of tritium content on crystal lattice, 3 He retention and structure evolution
during aging of Ti tritides were investigated using X-ray diffraction, together with analysis of …

Effect of Nb addition on the terminal solid solubility of hydrogen for Zr and Zircaloy-4

M Ito, K Ko, H Muta, M Uno, S Yamanaka - Journal of alloys and compounds, 2007 - Elsevier
The terminal solid solubility of hydrogen (TSS) for pure Zr, Zr–Nb binary alloys with different
Nb concentrations, and Nb added Zircaloy-4 was examined from the view point of the …

Titanium Electrical Resistivity in Hydrogen and Deuterium

A Pozio, A Aurora, L Della Seta, A Santucci… - Journal of Materials …, 2022 - Springer
Electrical resistivity of pure titanium has been measured using the electrochemical
impedance spectroscopy technique under an atmosphere of hydrogen and deuterium at 100 …

First-principles investigations of isotope effects in thermodynamic properties of TiX2 (X= H, D, and T) system

CH Hu, DM Chen, YM Wang, K Yang - Journal of alloys and compounds, 2008 - Elsevier
As hydrogen, deuterium and tritium storage materials, a series of investigations of
mechanical and thermal properties of titanium hydrides, deuterides and tritides have been …

Mechanical and thermodynamic properties of cubic boron nitride from ab initio calculation

Q Wang, L Chen, L Xiong, HR Gong - Journal of Physics and Chemistry of …, 2017 - Elsevier
Ab initio calculation shows that the ideal strength of C-BN phase in the [111] direction has
lower values, which signifies first cleave in the (111) plane under tensile loadings. It is found …