Simulation of hydrogen diffusion in TiHx structures
- Authors: Rokhmanenkov A.S.1, Kuksin A.Y.2, Yanilkin A.V.1
-
Affiliations:
- Dukhov All-Russia Research Institute of Automation
- Joint Institute for High Temperatures
- Issue: Vol 118, No 1 (2017)
- Pages: 28-38
- Section: Structure, Phase Transformations, and Diffusion
- URL: https://journals.rcsi.science/0031-918X/article/view/166828
- DOI: https://doi.org/10.1134/S0031918X16100094
- ID: 166828
Cite item
Abstract
Quantum-mechanical calculations of the energies of the formation of Frenkel pairs and barriers for hydrogen migration via different mechanisms in the titanium hydride δ-TiHx and in the α phase of titanium have been carried out. Using the potential of interaction developed for the molecular-dynamic simulation, diffusion coefficients of hydrogen in fcc and hcp lattices of TiHx were calculated depending on the temperature. The opportunity to approximate the coefficients of hydrogen self-diffusion has been analyzed in terms of the model of non-interacting point defects. For δ-TiHx, the range of concentrations and temperatures was separated where the self-diffusion of hydrogen becomes liquid-like (ceases be dependent on the hydrogen concentration), upon the transition into which there takes place a sharp increase in the isochoric heat capacity. The effect of defects in the Ti sublattice on the coefficient of self-diffusion of H has been investigated.
About the authors
A. S. Rokhmanenkov
Dukhov All-Russia Research Institute of Automation
Email: alexey.kuksin@gmail.com
Russian Federation, ul. Suhchevskaya 22, Moscow, 127055
A. Yu. Kuksin
Joint Institute for High Temperatures
Author for correspondence.
Email: alexey.kuksin@gmail.com
Russian Federation, ul. Izhorskaya 13, str. 2, Moscow, 125412
A. V. Yanilkin
Dukhov All-Russia Research Institute of Automation
Email: alexey.kuksin@gmail.com
Russian Federation, ul. Suhchevskaya 22, Moscow, 127055