Molecular Simulation on Oxidation Mechanism of FeCr Alloy in High Temperature Steam Environment

doi:10.11902/1005.4537.2022.074

Journal of Chinese Society for Corrosion and protection

2023, Vol. 43

Issue (1): 159-165 DOI: 10.11902/1005.4537.2022.074

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Molecular Simulation on Oxidation Mechanism of FeCr Alloy in High Temperature Steam Environment

SHENG Ganwen, QI Jing(

), LU Ping, XU Hong, HONG Miaomin

School of Energy and Mechanical Engineering, Nanjing Normal University, Nanjing 210046, China

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Abstract

The reaction of FeCr alloy, as tube material of the ultra (super) critical unit, with high-temperature steam may result in the formation a protective oxide scale. However, the spallation of the oxide scale can easily lead to tube burst failure and seriously endanger the safe operation of the unit. Based on the molecular dynamics of the ReaxFF reaction, this paper reveals the mechanism related with the high-temperature steam oxidation of FeCr alloy on atomic scale. The results showed that at the initial oxidation stage, the Cr atoms on the surface of the alloy could induce the steam decomposition, and the inwardly diffused O atoms oxidized the alloy to form an inner FeCr oxide. Subsequently, under the inner oxide growth stress, the metal atoms migrated outward layer by layer. Due to the difference in the diffusion rate of Fe atoms and Cr atoms in the oxide scale, a double-layered oxide scale was formed, which was consistent with the experimental observations. The steam temperature has an important influence on the steam oxidation characteristics of FeCr alloys. With the increasing steam temperature, the protective effect of the formed oxide scale on the alloy gradually decreased.

Key words: FeCr alloy oxidation ultra-supercritical units molecular simulation microscale

Received: 15 March 2022 32134.14.1005.4537.2022.074

ZTFLH:

TK225

Fund: National Natural Science Foundation of China(51676035)

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	Ganwen SHENG
	Jing QI
	Ping LU
	Hong XU
	Miaomin HONG

Cite this article:

SHENG Ganwen, QI Jing, LU Ping, XU Hong, HONG Miaomin. Molecular Simulation on Oxidation Mechanism of FeCr Alloy in High Temperature Steam Environment. Journal of Chinese Society for Corrosion and protection, 2023, 43(1): 159-165.

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https://www.jcscp.org/EN/10.11902/1005.4537.2022.074 OR https://www.jcscp.org/EN/Y2023/V43/I1/159

Fig.1 Molecular dynamics model of alloy in high temperature steam (The white, red, gray and yellow atoms are H, O, Fe and Cr, respectively): (a) main view, (b) top view

Fig.2 Average positions of top Fe, Cr atoms and bottom O atoms along the Z direction during the oxidation process at 900 K (a), 1000 K (b) and 1100 K (c)

Fig.3 Consumption of steam molecules during the 1100 K oxidation process

Fig.4 Steam chemisorption and decomposition on the alloy surface: (a) 1 ps, (b) 12 ps, (c) 14.3 ps, (d) 15 ps (The white, red, gray and yellow atoms are H, O, Fe and Cr, respectively)

Fig.5 Atom migration on the alloy surface: (a) Cr, (b) O, (c) Fe

Fig.6 Average charge change of the top four layers of FeCr alloy: (a) Cr, (b) Fe (The numbers in brackets represent the number of top three layers)

Fig.7 Distribution of elements in oxide film at 300 ps (a) and 2000 ps (b)

Fig.8 Mean square displacement of Fe, Cr atoms in the oxide layer

Fig.9 Variation trend of the number of steam molecules consumed at different temperatures

Fig.10 Thickness of the oxide layer at different reaction temperatures was simulated after 2000 ps

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