Density Functional Theory: An Essential Partner in the Integrated Computational Materials Engineering Approach to Corrosion
作者： Huibin Ke , Christopher D. Taylor
DOI: 10.5006/3050
关键词:
摘要: The utility of density functional theory (DFT) for modeling in materials science and engineering with a focus on corrosion, is broadly introduced, along an introduction to the technique, its i...
allenpress.com
corrosionjournal.org参考文章(141)
Garth Tormoen, Andrzej M. Anderko, C. Sean Brossia, Narasi Sridhar, Modeling Localized Corrosion in Complex Process Environments in the Presence of Inhibitors Corrosion. ,(2006)
J. Sangster, Octanol-Water Partition Coefficients: Fundamentals and Physical Chemistry European Journal of Medicinal Chemistry. ,vol. 11, pp. 842- ,(1997)
K.N. Nigussa, K.L. Nielsen, Ø. Borck, J.A. Støvneng, Adsorption of H2, Cl2, and HCl molecules on α-Cr2O3(0001) surfaces: A density functional theory investigation Surface Science. ,vol. 653, pp. 211- 221 ,(2016) , 10.1016/J.SUSC.2016.07.004
Cheng Han, Caili Zhang, Xinglong Liu, Hui Huang, Shengyi Zhuang, Peide Han, Xiaolei Wu, Effects of alloying on oxidation and dissolution corrosion of the surface of γ-Fe(111): a DFT study. Journal of Molecular Modeling. ,vol. 21, pp. 181- 181 ,(2015) , 10.1007/S00894-015-2719-9
Cheng Han, Caili Zhang, Xinglong Liu, Shengyi Zhuang, Hui Huang, Peide Han, Xiaolei Wu, DFT study of the effects of interstitial impurities on the resistance of Cr-doped γ-Fe(111) surface dissolution corrosion Journal of Molecular Modeling. ,vol. 21, pp. 206- 206 ,(2015) , 10.1007/S00894-015-2755-5
R. Schmidt, K.-O. Thiel, F. von Horsten, C. Spickermann, G. Vazhenin, N. Bäulke, P. Wachter, P. Hartmann, H.-J. Schreier, Towards the mechanism of the accelerated corrosion of decorative nickel–chromium coatings in the presence of metals and their salts Materials and Corrosion-werkstoffe Und Korrosion. ,vol. 65, pp. 959- 967 ,(2014) , 10.1002/MACO.201307104
Maximilian Kei Amsler, Crystal structure prediction based on density functional theory ,(2014) , 10.5451/UNIBAS-006266444
L. F. Lin, C. Y. Chao, D. D. Macdonald, A Point Defect Model for Anodic Passive Films: II . Chemical Breakdown and Pit Initiation Journal of The Electrochemical Society. ,vol. 128, pp. 1194- 1198 ,(1981) , 10.1149/1.2127592
Min Liu, Ying Jin, Chuanhui Zhang, Christofer Leygraf, Lei Wen, Density-functional theory investigation of Al pitting corrosion in electrolyte containing chloride ions Applied Surface Science. ,vol. 357, pp. 2028- 2038 ,(2015) , 10.1016/J.APSUSC.2015.09.180
Fritz Körmann, Abed Al Hasan Breidi, Sergei L. Dudarev, Nathalie Dupin, Gautam Ghosh, Tilmann Hickel, Pavel Korzhavyi, Jorge A. Muñoz, Ikuo Ohnuma, Lambda transitions in materials science: Recent advances in CALPHAD and first‐principles modelling Physica Status Solidi B-basic Solid State Physics. ,vol. 251, pp. 53- 80 ,(2014) , 10.1002/PSSB.201350136