First Principle Calculation of Oxidation of Metals

Sheng Long Zhu; Ying Yuan Teng; Fang Ying Zhang; Fu Hui Wang; Wei Tao Wu

doi:10.4028/www.scientific.net/MSF.461-464.161

Paper Titles

Influence of Temperature and Composition of SO₂/O₂ Atmosphere on the Surface Morphology of Alumina Scales Formed on FeCrAl Steel
p.131

Modelling of the Kinetic Transition in Zirconium Based Alloys: Application to the Oxidation of Zircaloy-4 by Water Vapour
p.139

Computer Simulation of Morphology Evolution of Oxide Scales during Oxidation
p.147

Effect of Nanocrystallization on Hot Corrosion Behavior of K38G Alloy with Sulfate Deposit at 900°C
p.153

First Principle Calculation of Oxidation of Metals
p.161

High Temperature Oxidation of Fe-3Si Alloy
p.169

A New Interpretation of the ''Breakaway'' Oxidation Behaviour Observed at High Temperature on 304 Stainless Steel
p.175

Nano-Oxidation of Cu(100) Investigated by In situ UHV-TEM
p.183

Environmental Protection of Metal Structures at High Temperature: State of the Art and Future Trends
p.193

HomeMaterials Science ForumMaterials Science Forum Vols. 461-464First Principle Calculation of Oxidation of Metals

First Principle Calculation of Oxidation of Metals

Abstract:

You might also be interested in these eBooks

High Temperature Corrosion and Protection of Materials 6

View Preview

Info:

Periodical:

Materials Science Forum (Volumes 461-464)

Pages:

161-168

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.461-464.161

Citation:

Cite this paper

Online since:

August 2004

Authors:

Sheng Long Zhu, Ying Yuan Teng, Fang Ying Zhang, Fu Hui Wang, Wei Tao Wu

Keywords:

Aluminum (Al), Density Function Theory (DFT), First Principle Molecular Dynamics, Oxidation, Total Energy Calculation

Export:

RIS, BibTeX

Price:

Permissions:

Request Permissions

References

[1] K. Reuter and M. Scheffler: Phys. Rev. B Vol. 65 (2001), p.35406.

Google Scholar

[2] CPMD, Copyright IBM Corp 1990-2001, Copyright MPI fur Festkorperforschung Stuttgart 1997-(2001).

Google Scholar

[3] A.D. Becke: Phys. Rev. A Vol. 38 (1988), p.3098.

Google Scholar

[4] C. Lee, W. Yang, and R.G. Parr: Phys. Rev. B Vol. 37 (1988), p.785.

Google Scholar

[5] J.P. Perdew: Phys. Rev. B Vol. 33 (1986) , p.8822.

Google Scholar

[6] J.P. Perdew, K. Burke, and M. Ernzerhof: Phys. Rev. Lett. Vol. 77 (1996), p.3865.

Google Scholar

[7] S. Goedecker, J. Hutter and M. Teter: Phys. Rev. B Vol. 54 (1996), p.1703.

Google Scholar

[8] C. Hartwigsen, S. Goedecker and J. Hutter: Phys. Rev. B Vol. 58 (1998), p.3641.

Google Scholar

[9] F.D. Murnaghan: Proc. Natl. Acad. Sci. U.S.A. Vol. 30 (1944), p.244.

Google Scholar

[10] S. Kurth, J.P. Perdew and P. Blaha: Int. J. Quantum Chem. Vol. 75 (1999), p.889.

Google Scholar

[11] S. Narasimhan and J.W. Davenport: Phys. Rev. B Vol. 51 (1995), p.659.

Google Scholar

[12] K.M. Carling and E.A. Carter: Modelling Simul. Mater. Sci. Eng. Vol. 11 (2003), p.339.

Google Scholar

[13] C. Kittel: Introduction to Solid State Physics 7th edn (Wiley: New York 1996).

Google Scholar

[14] R. Car and M. Parrinello: Phys. Rev. Lett. Vol. 55 (1985), p.2471.

Google Scholar