Open AccessA MOLECULAR DYNAMICS STUDY OF SELF-DIFFUSION ON Ag(100) SURFACE
Author(s) -
Jun Zhuang,
Lei Liu
Publication year - 1997
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.46.2418
Subject(s) - diffusion , self diffusion , simple (philosophy) , atom (system on chip) , molecular dynamics , chemical physics , surface diffusion , arrhenius equation , embedded atom model , materials science , surface (topology) , mechanism (biology) , surface hopping , statistical physics , condensed matter physics , thermodynamics , chemistry , computational chemistry , activation energy , physics , computer science , quantum mechanics , self service , computer security , adsorption , geometry , mathematics , philosophy , epistemology , embedded system
Self-diffusion of Ag/Ag (100) is investigated by molecular dynamics with the semiempirical surface-embedded-atom method (SEAM) potential. Many diffusion mechanisms, such as hopping, simple exchange, complicated exchange and a new mechanism named multiple-hopping are observed. Another model for explaining the complicated exchange mechanism is given. From Arrhenius- behavior of the adatom and the statistical results, we obtain the active energies for simple- exchange and hopping mechanisms respectively, they are 0.39 and 0.47eV.