Fotopoulos Fotis, Vasileios;
(2023)
Thermodynamic analysis of the interaction between metal vacancies and hydrogen in bulk Cu.
Physical Chemistry Chemical Physics
, 25
(13)
pp. 9168-9175.
10.1039/d3cp00085k.
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Abstract
Using grand canonical thermodynamic analysis with inputs from DFT calculations we calculated equilibrium molar fractions of copper vacancies (VCu), H interstitials (Hi) and their complexes in bulk Cu in a wide range of temperature and hydrogen pressure values. The results show that the equilibrium molar fractions of both VCu and Hi are low in most conditions of interest, in good agreement with available experimental data. Although Hi-VCu complexes have significantly lower formation energies than the isolated defects, the low molar fraction of H is predicted to have little impact on the rise in vacancy molar fraction for external hydrogen pressures below 100 bar. Only at relatively high hydrogen pressures exceeding 10 kbar in the presence of Cu vacancies, the H molar fraction was found to reach the same order of magnitude as the molar fraction of vacancies. These results put thermodynamic limits on the hydrogen-induced vacancy clustering and void formation in bulk Cu.
| Type: | Article |
|---|---|
| Title: | Thermodynamic analysis of the interaction between metal vacancies and hydrogen in bulk Cu |
| Location: | England |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/d3cp00085k |
| Publisher version: | http://dx.doi.org/10.1039/d3cp00085k |
| Language: | English |
| Additional information: | This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
| Keywords: | Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, Chemistry, Physics, GRAIN-BOUNDARIES, POINT-DEFECTS, SIMULATION, COPPER, EMBRITTLEMENT, IMPURITIES, ADSORPTION, DESORPTION, SORPTION, NI |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10186174 |
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