First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron
- Max-Planck Institut fuer Eisenforschung GmbH, D-40237 Duesseldorf (Germany)
The interaction of vacancies and hydrogen in an fcc iron bulk crystal was studied combining thermodynamic concepts with ab initio calculations and considering various magnetic structures. We show that up to six H atoms can be trapped by a monovacancy. All of the studied point defects (single vacancy, H in interstitial positions, and H-vacancy complexes) cause an anisotropic elastic field in antiferromagnetic fcc iron and significantly change the local and total magnetization of the system. The proposed thermodynamical model allows the determination of the equilibrium vacancy concentration and the concentration of dissolved hydrogen for a given temperature and H chemical potential in the reservoir. For H-rich conditions a dramatic increase in the vacancy concentration in the crystal is found.
- OSTI ID:
- 21502905
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 82, Issue 22; Other Information: DOI: 10.1103/PhysRevB.82.224104; (c) 2010 American Institute of Physics; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ANISOTROPY
ANTIFERROMAGNETISM
ATOMS
COMPUTERIZED SIMULATION
CRYSTALS
ELASTICITY
EQUILIBRIUM
FCC LATTICES
HYDROGEN
HYDROGEN ADDITIONS
INTERACTIONS
INTERSTITIALS
IRON
MAGNETIZATION
POINT DEFECTS
THERMODYNAMIC MODEL
THERMODYNAMICS
TRAPPING
VACANCIES
CRYSTAL DEFECTS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELEMENTS
MAGNETISM
MATHEMATICAL MODELS
MECHANICAL PROPERTIES
METALS
NONMETALS
PARTICLE MODELS
SIMULATION
STATISTICAL MODELS
TRANSITION ELEMENTS