Simulation of hydrogen diffusion in TiHx structures
- Авторлар: Rokhmanenkov A.1, Kuksin A.2, Yanilkin A.1
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Мекемелер:
- Dukhov All-Russia Research Institute of Automation
- Joint Institute for High Temperatures
- Шығарылым: Том 118, № 1 (2017)
- Беттер: 28-38
- Бөлім: Structure, Phase Transformations, and Diffusion
- URL: https://journals.rcsi.science/0031-918X/article/view/166828
- DOI: https://doi.org/10.1134/S0031918X16100094
- ID: 166828
Дәйексөз келтіру
Аннотация
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.
Негізгі сөздер
Авторлар туралы
A. Rokhmanenkov
Dukhov All-Russia Research Institute of Automation
Email: alexey.kuksin@gmail.com
Ресей, ul. Suhchevskaya 22, Moscow, 127055
A. Kuksin
Joint Institute for High Temperatures
Хат алмасуға жауапты Автор.
Email: alexey.kuksin@gmail.com
Ресей, ul. Izhorskaya 13, str. 2, Moscow, 125412
A. Yanilkin
Dukhov All-Russia Research Institute of Automation
Email: alexey.kuksin@gmail.com
Ресей, ul. Suhchevskaya 22, Moscow, 127055