TY - JOUR
T1 - Diffusion mechanisms on Ni surfaces
AU - Liu, Chun Li
AU - Adams, James B.
N1 - Funding Information:
We gratefully acknowledget he financial support from the Departmento f Energy, Basic Energy Science, through the Materials Research Laboratory at the Universityo f Illinois under the grant DE-A(O)-76 EROl198. We wish to thank the National Center for SupercomputingA ppli-cations for providingt ime on their CRAY-YMP. We also wish to thank Gert Ehrlich and S.C. Wang for sharingt heir recent FIM resultsb efore publicationa nd for useful co~ents. Finally, we thank Stephen Foiles, Murray Daw, and Mike Baskesf or sharingt he EAM codesw ith us.
PY - 1992/4/1
Y1 - 1992/4/1
N2 - The embedded atom method (EAM) was previously used to study diffusion of single Ni adatoms on various Ni surfaces; the calculated diffusion rates were in excellent agreement with experiment (C.L. Liu, J.M. Cohen, J.B. Adams and A.F. Voter, Surf. Sci. 253 (1991) 334 [1]). This paper presents calculations of the formation and migration energies of vacancies in Ni surfaces, including (100), (110), (111), (311), and (331). In all cases, the activation energies for vacancy diffusion are higher than those for single adatoms. Formation energies of ledges and kinks on (100), (110), and (111) Ni surfaces were calculated. The interactions of single adatoms with ledges and kinks and diffusion of single adatoms on the stepped Ni surfaces were determined. Finally, MD simulations of surface diffusion of a single adatom on a Ni(111) surface were carried out to confirm the earlier molecular statics calculations and to test a simple Debye model.
AB - The embedded atom method (EAM) was previously used to study diffusion of single Ni adatoms on various Ni surfaces; the calculated diffusion rates were in excellent agreement with experiment (C.L. Liu, J.M. Cohen, J.B. Adams and A.F. Voter, Surf. Sci. 253 (1991) 334 [1]). This paper presents calculations of the formation and migration energies of vacancies in Ni surfaces, including (100), (110), (111), (311), and (331). In all cases, the activation energies for vacancy diffusion are higher than those for single adatoms. Formation energies of ledges and kinks on (100), (110), and (111) Ni surfaces were calculated. The interactions of single adatoms with ledges and kinks and diffusion of single adatoms on the stepped Ni surfaces were determined. Finally, MD simulations of surface diffusion of a single adatom on a Ni(111) surface were carried out to confirm the earlier molecular statics calculations and to test a simple Debye model.
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U2 - 10.1016/0039-6028(92)90506-2
DO - 10.1016/0039-6028(92)90506-2
M3 - Article
AN - SCOPUS:0026854508
SN - 0039-6028
VL - 265
SP - 262
EP - 272
JO - Surface Science
JF - Surface Science
IS - 1-3
ER -