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Site occupancy of interstitial deuterium atoms in face-centred cubic iron
- Source :
- Nature Communications
- Publication Year :
- 2014
- Publisher :
- Springer Science and Business Media LLC, 2014.
-
Abstract
- Hydrogen composition and occupation state provide basic information for understanding various properties of the metal–hydrogen system, ranging from microscopic properties such as hydrogen diffusion to macroscopic properties such as phase stability. Here the deuterization process of face-centred cubic Fe to form solid-solution face-centred cubic FeDx is investigated using in situ neutron diffraction at high temperature and pressure. In a completely deuterized specimen at 988 K and 6.3 GPa, deuterium atoms occupy octahedral and tetrahedral interstitial sites with an occupancy of 0.532(9) and 0.056(5), respectively, giving a deuterium composition x of 0.64(1). During deuterization, the metal lattice expands approximately linearly with deuterium composition at a rate of 2.21 Å3 per deuterium atom. The minor occupation of the tetrahedral site is thermally driven by the intersite movement of deuterium atoms along the ‹111› direction in the face-centred cubic metal lattice.<br />Knowledge of hydrogen content and coordination in deuterized metals is of importance. Here, the authors study the deuterization of face-centred cubic iron in-situ via neutron diffraction, observing the occupation by hydrogen of both octahedral and tetrahedral interstitial sites.
- Subjects :
- Multidisciplinary
Materials science
Hydrogen
Diffusion
Neutron diffraction
General Physics and Astronomy
chemistry.chemical_element
General Chemistry
Bioinformatics
Article
General Biochemistry, Genetics and Molecular Biology
Crystallography
chemistry
Deuterium
Octahedron
Interstitial defect
Atom
Tetrahedron
Subjects
Details
- ISSN :
- 20411723
- Volume :
- 5
- Database :
- OpenAIRE
- Journal :
- Nature Communications
- Accession number :
- edsair.doi.dedup.....67b112746172500ccca3e92414aa2266
- Full Text :
- https://doi.org/10.1038/ncomms6063