Heat of solution and site energies of hydrogen in disordered transition-metal alloys

Journal Article · Sat Jul 15 04:00:00 EDT 1989 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.40.1481· OSTI ID:5953593

Brouwer, R C; Griessen, R

Site energies, long-range effective hydrogen-hydrogen interactions, and the enthalpy of solution in transition-metal alloys are calculated by means of an embedded-cluster model. The energy of a hydrogen atom is assumed to be predominantly determined by the first shell of neighboring metal atoms. The semiempirical local band-structure model is used to calculate the energy of the hydrogen atoms in the cluster, taking into account local deviations from the average lattice constant. The increase in the solubility limit and the weak dependence of the enthalpy of solution on hydrogen concentration in disordered alloys are discussed. Calculated site energies and enthalpies of solution in the alloys are compared with experimental data, and good agreement is found. Due to the strong interactions with the nearest-neighbor metal atoms, hydrogen atoms can be used to determine local lattice separations and the extent of short-range order in ''disordered'' alloys.

• Research Organization: Natuurkundig Laboratorium, Vrije Universiteit, NL-1081HV Amsterdam, The Netherlands(NL)
• OSTI ID: 5953593
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Journal Issue: 3 Vol. 40:3; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ALLOYS
CHEMICAL REACTIONS
CHROMIUM ALLOYS
DISTANCE
ENTHALPY
HYDROGENATION
INTERACTION RANGE
MOLYBDENUM ALLOYS
NIOBIUM ALLOYS
PHYSICAL PROPERTIES
QUANTITY RATIO
SOLUTION HEAT
TANTALUM ALLOYS
THERMODYNAMIC PROPERTIES
TITANIUM ALLOYS
TRANSITION ELEMENT ALLOYS
VANADIUM ALLOYS