Elucidation of Metal Corrosion Mechanisms using First-Principles Calculation

Abstract

One of the methods to control metal corrosion in a radiation environment is the use of corrosion inhibitors. Metal cations are one of the candidates for corrosion inhibitors with low environmental toxicity and high corrosion protection effect. We have contributed to the development of new corrosion inhibitors by elucidating the corrosion inhibition mechanism of metal cations in solution through first-principles calculations of adsorption potential and differential electron density analysis.

Keywords

Carbon Steel, Corrosion Resistance, First-Principles Calculation

Publications

• T.Igarashi, K.Otani, A.Komatsu, C.Kato, M.Sakairi: Approach to Elucidate Metal Surface Corrosion Mechanisms using First-Principles Calculations, Bousei-Kanri, 66(4), pp 141-145 (2022). (in Japanese)
• T.Igarashi, K.Otani, C.Kato, M.Sakairi, Y.Togashi, K.Baba, S.Takagi: Hydrogen absorption mechanism into iron in aqueous solution including metal cations by laser ablation tests and first-principles calculations, ISIJ International, 61(4), pp 1085-1090 (2021)