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Static and Dynamic Properties of Vacancies in H.C.P. Metals Many‐Body versus Pair Potentials
Author(s) -
Fernández J. R.,
Monti A. M.
Publication year - 1993
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221790208
Subject(s) - vacancy defect , interatomic potential , arrhenius equation , atom (system on chip) , lattice constant , pair potential , materials science , lattice (music) , diffusion , embedded atom model , thermodynamics , physics , chemistry , condensed matter physics , molecular dynamics , computational chemistry , activation energy , quantum mechanics , computer science , diffraction , acoustics , embedded system
Many‐body interatomic potentials based on the embedded atom method are used to study the static properties of small vacancy clusters and dynamic properties of monovacancies in Mg, α‐Ti, and α‐Zr. In agreement with pair potential predictions, quantitative differences due to the elastic material properties characterize the static calculations. Diffusion constants for the monovacancy mechanism described in terms of the Arrhenius law are found to be strongly dependent on the potential barrier at distances below a, the basal lattice parameter.