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An Interatomic Potential for Molybdenum from Phonon Spectra
Author(s) -
Heugten W. F. W. M. VAN
Publication year - 1977
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.2220820212
Subject(s) - phonon , molybdenum , potential energy , dispersion (optics) , interatomic potential , atomic physics , spectral line , function (biology) , materials science , molecular physics , condensed matter physics , chemistry , physics , molecular dynamics , computational chemistry , optics , quantum mechanics , metallurgy , evolutionary biology , biology
A potential function for molybdenum is presented that is derived from the phonon dispersion curves. On the basis of this potential function some defect calculations are made. The interstitial formation energy (4.4 eV) is in good agreement with the experiment. The first neighbour divacancy configuration is found to be the most stable one.