Open AccessВзаимное влияние водорода и вакансий в alpha-цирконии на энергетику их взаимодействия с металлом
Author(s) -
Л.А. Святкин,
Ю.М. Коротеев,
И. П. Чернов
Publication year - 2018
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2018.01.45282.020
Subject(s) - zirconium , hydrogen , metal , vacancy defect , materials science , binding energy , lattice (music) , crystallography , inorganic chemistry , chemistry , metallurgy , atomic physics , physics , organic chemistry , acoustics
We presents a first-principles investigation on the interaction energy of hydrogen and vacancies with α-zirconium. It is established that the presence of vacancies in zirconium increases the hydrogen–metal binding energy; the presence of hydrogen in the zirconium lattice reduces the vacancy formation energy. It is shown that hydrogen and vacancies in zirconium form complexes that considerably distort the metal lattice. The increase in the covalency degree of the metal–metal and hydrogen–metal bounds is observed in the vicinity of these complexes.