Self-healing of aluminum oxide films: Construction of a high-precision Al-O potential for molecular dynamics

Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008

Volumn , Issue , 2008, Pages 454-458

  Lazic, Ivan ^a   Thijsse, Barend J ^a  

^a DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINA; ALUMINUM COATINGS; CHARGE TRANSFER; CRYSTAL ATOMIC STRUCTURE; ELECTROSTATICS; MOLECULAR DYNAMICS; OXIDE FILMS; PROTECTIVE COATINGS; SELF-HEALING MATERIALS;

ATOMIC INTERACTIONS; DYNAMIC CHARGES; HIGH-PRECISION; IONIC POTENTIAL; LOCAL COMPOSITIONS; MODIFIED EMBEDDED ATOM METHODS; MOLECULAR DYNAMICS SIMULATIONS; STRUCTURAL ENERGIES;

ALUMINUM OXIDE;

EID: 84855202434     PISSN: None     EISSN: None     Source Type: Conference Proceeding    
DOI: None     Document Type: Conference Paper

References (8)

1. X.W. Zhou, H. N. G Wadley, J.-S. Filhol and M.N. Neurock, Phys. Rev. B 69, 035402 (2004).
2. E. Bourasseau, J.B. Millet, L. Mondelain and P.M. Anglade, Mol. Simulat. 31, 705 (2005).
3. R.W. Hockney and J.W. Eastwood, Computer Simulation Using Particles, McGraw-Hill, New York (1981).
4. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996).
5. M.I. Baskes, Phys. Rev. B 46, 2727 (1992).
6. W.H. Press, S.A. Teukolsky, W.T. Vetterling and B.P. Flannery, Numerical Recipes in C, Cambridge University Press, 2nd edition (1992).
7. B.J. Thijsse, Nucl. Instrum. Methods Phys. Res. B 288, 198 (2005).
8. M.I. Baskes, Modified Embedded Atom Method Calculations of Interfaces, Sandia National Laboratories Livermore, CA 94551-0969, Edited by S. Nishijuna and H. Ondera (1996).